1158759-06-8|tert-Butyl 3-amino-3-methylpiperidine-1-carboxylate| Ambeed

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Quality Control of [ 1158759-06-8 ] Purity: 97% SDS Specification

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Product Details of [ 1158759-06-8 ]

CAS No. :	1158759-06-8
Formula :	C₁₁H₂₂N₂O₂
M.W :	214.31
SMILES Code :	O=C(N1CC(C)(N)CCC1)OC(C)(C)C
MDL No. :	MFCD12408576
InChI Key :	BSSYZMZEARMCMK-UHFFFAOYSA-N
Pubchem ID :	20816952

Safety of [ 1158759-06-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 1158759-06-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	0
Fraction Csp3	0.91
Num. rotatable bonds	3
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	64.15
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	55.56 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.72
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.91
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.35
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.15
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.8
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.39

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.54
Solubility	6.12 mg/ml ; 0.0286 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.66
Solubility	4.66 mg/ml ; 0.0218 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.53
Solubility	6.35 mg/ml ; 0.0296 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.96 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.74

Application In Synthesis of [ 1158759-06-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1158759-06-8 ]

[ 1158759-06-8 ] Synthesis Path-Downstream 1~15

1
[ 534602-48-7 ]
[ 1158759-06-8 ]

Yield	Reaction Conditions	Operation in experiment
36%	With sodium hydroxide; In tetrahydrofuran; water; at 20℃;	Step 4. tert-Butyl 3-amino-3-methylpiperidine-1-carboxylate. To a solution of tert-butyl 3-isocyanato-3-methylpiperidine-1-carboxylate (5.89 g, 24.54 mmol) in THF (140 ml) was added 2M NaOH (aq) (140 ml). The resulting solution was stirred vigorously at room temperature overnight. TLC showed the desired product was formed. The reaction mixture was acidified to pH 1 with 1M HCl (aq) and then extracted with MTBE (200 ml×3). The organic layers were discarded. The resulting aqueous layer was basified to pH 10 with 1M NaOH (aq.) and then extracted with MTBE (250 ml×3). The combined organic layers were washed with brine to neutral pH, dried over Na2SO4 and concentrated to dryness to give tert-butyl 3-amino-3-methylpiperidine-1-carboxylate (3.7 g, 36%) as colorless oil which was directly used to the next step without further purification. 1H NMR (400 MHz, CHCl3) delta d 1.09 (s, 3H) 1.27-1.40 (m, 2H) 1.46 (s, 10H) 1.53-1.65 (m, 2H) 3.04-3.56 (m, 4H).
	With sodium hydroxide; In tetrahydrofuran; at 20℃; for 20.0h;	To a solution of 812 mg (3.38 mmol) rac-3-isocyanato-3-methyl-piperidine-1-carboxylic acid tert-butyl ester in 17 ml THF were added 16.9 ml 2N NaOH and the emulsion stirred vigorously at ambient temperature for 20 h. The emulsion was diluted with tert-butyl methyl ether and extracted three times. The combined extracts were washed with brine to neutral pH, dried over sodium sulfate, filtered and evaporated. The crude product was purified by column chromatography on silica gel with a gradient of heptane and 10 to 100% ethyl acetate then with ethyl acetate/MeOH provided the title compound: 232 mg colourless oil which crystallized at ambient temperature MS (m/e): 215.2 (M+H).

References: [1]Patent: US2015/158864,2015,A1 .Location in patent: Paragraph 0489.
[2]Patent: US2010/197715,2010,A1 .Location in patent: Page/Page column 19.

2
[ 1158759-06-8 ]
rac-1,3-dimethyl-piperidin-3-ylamine dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To 3.15 ml 1M lithium aluminium hydride in THF was added at 5-10 C. drop-wise a solution of 225 mg (1.05 mmol) <strong>[1158759-06-8]rac-3-amino-3-methyl-piperidine-1-carboxylic acid tert-butyl ester</strong> in 4 ml dry THF. The reaction mixture was heated to 65 C. for 1 h. The turbid reaction solution was cooled with an ice bath and below 12 C., were added drop-wise 0.13 ml water, 0.32 ml 2N NaOH and further 0.19 ml water. The suspension was diluted with tert-butyl methyl ether, dried over sodium sulfate, filtered and acidified with 2N HCl in diethyl ether. Evaporation provided 210 mg of the title compound as a colourless semisolid. MS (m/e): 129.3 (M+H).

References: [1]Patent: US2010/197715,2010,A1 .Location in patent: Page/Page column 19.

3
[ 148763-41-1 ]
[ 1158759-06-8 ]

References: [1]Patent: US2015/158864,2015,A1 .

4
[ 888952-55-4 ]
[ 1158759-06-8 ]

References: [1]Patent: US2015/158864,2015,A1 .

5
[ 1158759-06-8 ]
N-(3-methylpiperidin-3-yl)-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ No CAS ]

References: [1]Patent: US2015/158864,2015,A1 .

6
[ 1158759-06-8 ]
1-(3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)prop-2-en-1-one [ No CAS ]

References: [1]Patent: US2015/158864,2015,A1 .

7
[ 1158759-06-8 ]
1-(3-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-3-methylpiperidin-1-yl)prop-2-en-1-one [ No CAS ]

References: [1]Patent: US2015/158864,2015,A1 .

8
[ 534602-47-6 ]
[ 1158759-06-8 ]

References: [1]Patent: US2015/158864,2015,A1 .

9
[ 479633-63-1 ]
[ 1158759-06-8 ]
tert-butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	at 140℃;	Step 5. tert-Butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate. tert-Butyl 3-amino-3-methylpiperidine-1-carboxylate (3.3 g, 15.398 mmol) and <strong>[1158759-06-8]tert-butyl 3-amino-3-methylpiperidine-1-carboxylate</strong> (3.9 g, 12.7 mmol) was stirred at 140 C. overnight. After TLC showed <strong>[1158759-06-8]tert-butyl 3-amino-3-methylpiperidine-1-carboxylate</strong> to be consumed, the mixture was diluted with DCM (80 ml). The DCM layer was washed with sat NaHCO3 (aq) and brine and concentrated to dryness to give crude product which was purified by chromatography (silica, EtOAc/Petroleum ether, 0-40%) to give tert-butyl 3-methyl-3-((7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carboxylate (2.4 g, 40%) as a white solid

References: [1]Patent: US2015/158864,2015,A1 .Location in patent: Paragraph 0490.

10
[ 1158759-06-8 ]
(S)-1-(3-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-3-methylpiperidin-1-yl)prop-2-en-1-one [ No CAS ]
(R)-1-(3-((7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-3-methylpiperidin-1-yl)prop-2-en-1-one [ No CAS ]

References: [1]Patent: US2015/158864,2015,A1 .

11
[ 1158759-06-8 ]
[ 66131-68-8 ]
N4-methyl-N2-(3-methylpiperidin-3-yl)pyrimidine-2,4-diamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
17%	With trifluoroacetic acid; In isopropyl alcohol; at 90℃; for 16.0h;	Into a 50-mL round-bottom flask, was placed 2-chloro-N-methylpyrimidin-4- amine (200 mg, 1.39 mmol, 1 equiv), tert-butyl 3-amino-3-methylpiperidine-l -carboxylate (357 mg, 1.67 mmol, 1.20 equiv), trifluoroacetic acid (791 mg, 7.00 mmol, 5.02 equiv), IPA (4 mL). The resulting solution was stirred for 16 h at 90 C in an oil bath. The crude product was purified by Prep-HPLC C NH4HCO3. This resulted in 52.4 mg (17%) N4-methyl-N2-(3- methylpiperidin-3-yl)pyrimidine-2,4-diamine as a light yellow solid.

References: [1]Patent: WO2017/181177,2017,A1 .Location in patent: Paragraph 01359-01361.

12
[ 1158759-06-8 ]
[ 66131-68-8 ]
N2-(1-butyl-3-methylpiperidin-3-yl)-N4methylpyrimidine-2,4-diamine [ No CAS ]

References: [1]Patent: WO2017/181177,2017,A1 .

13
[ 1158759-06-8 ]
N-(1-(5-(3-cyano-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)pyridin-2-yl)-3-methylpiperidin-3-yl)acetamide [ No CAS ]

References: [1]Patent: WO2018/136661,2018,A1 .

14
[ 1158759-06-8 ]
N-(3-methylpiperidin-3-yl)acetamide 2,2,2-trifluoroacetate [ No CAS ]

References: [1]Patent: WO2018/136661,2018,A1 .

15
[ 1158759-06-8 ]
[ 108-24-7 ]
tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With triethylamine; In dichloromethane;	A solution of tert-butyl 3-amino-3-methylpiperidine-l-carboxylate (0.1091 g, 0.5091 mmol) and TEA (0.1419 mL, 1.018 mmol) in DCM (5.1 mL) was treated with acetic anhydride (72.05 mu, 0.7636 mmol). The reaction was monitored for completion by TLC (EtOAc/ silica, using ninhydrin stain). Upon completion, the reaction mixture was diluted with DCM (40 mL) and washed with brine (3 x 20 mL). The organic extracts were dried over anhydrous MgS04(S), filtered, and concentrated in vacuo. The crude residue was purified by silica chromatography using DCM as eluent to afford title compound (0.104 g, 80% yield). MS (apci) m/z = 157.2 (M+H-Boc).

References: [1]Patent: WO2018/136661,2018,A1 .Location in patent: Paragraph 00872.

Historical Records

Technical Information

• Acyl Group Substitution • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1158759-06-8

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CAS No.: 1158759-06-8

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