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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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]+. |