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[ CAS No. 122684-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122684-34-8
Chemical Structure| 122684-34-8
Structure of 122684-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122684-34-8 ]

CAS No. :122684-34-8 MDL No. :MFCD04116210
Formula : C10H18N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NHDGOVOBEZPXMY-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :4571096
Synonyms :

Calculated chemistry of [ 122684-34-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.5
TPSA : 72.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.98
Solubility : 22.4 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 13.5 mg/ml ; 0.063 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.59
Solubility : 54.8 mg/ml ; 0.256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 122684-34-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122684-34-8 ]

* 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.

  • Upstream synthesis route of [ 122684-34-8 ]
  • Downstream synthetic route of [ 122684-34-8 ]

[ 122684-34-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 72925-16-7 ]
  • [ 122684-34-8 ]
YieldReaction ConditionsOperation in experiment
49%
Stage #1: With triethylamine; isobutyl chloroformate In tetrahydrofuran at 0℃; for 0.333333 h;
Stage #2: With ammonia In tetrahydrofuran; water at 20℃; for 2 h;
To a solution of l-(tert- butoxycarbonyl)pyrrolidine-3-carboxylic acid 1 (5 g, 23.23 mmol) in dry THF (100 mL) was added TEA (4.69 g,46.46 mmol), isobutyl carbonochloridate (3.8 g, 27.87 mmol) at 0°C and the resulting solution was stirred for 20 min. NH3-H20 added and stirred at rt for 2 h. The mixture was diluted with ethyl acetate (30 mL), and washed with saturated (sat.) Na2C03 (2 x 20 mL) and sat. citric acid (2 x 20 mL). The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated to give crude product (2.39 g, 49percent) as yellow solid. MS (ESI): m/z = 159.0 [M + H]+.
Reference: [1] Patent: WO2015/48662, 2015, A2, . Location in patent: Page/Page column 91
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 7, p. 2052 - 2059
[3] Chemical Biology and Drug Design, 2016, p. 54 - 65
  • 2
  • [ 98548-90-4 ]
  • [ 122684-34-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 7, p. 2052 - 2059
  • 3
  • [ 24424-99-5 ]
  • [ 122684-34-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 7, p. 2052 - 2059
  • 4
  • [ 122684-33-7 ]
  • [ 122684-34-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 7, p. 2052 - 2059
  • 5
  • [ 122684-34-8 ]
  • [ 476493-40-0 ]
Reference: [1] Patent: WO2010/51245, 2010, A1, . Location in patent: Page/Page column 44
[2] Patent: WO2010/77624, 2010, A1, . Location in patent: Page/Page column 42
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