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CAS No. : | 99780-97-9 | MDL No. : | MFCD11007813 |
Formula : | C9H16N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 200.24 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.78 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 54.69 |
TPSA : | 67.43 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) : | -7.21 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 0.44 |
Log Po/w (WLOGP) : | 0.02 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | 0.27 |
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) : | -1.09 |
Solubility : | 16.1 mg/ml ; 0.0804 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.42 |
Solubility : | 7.55 mg/ml ; 0.0377 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.66 |
Solubility : | 4.42 mg/ml ; 0.0221 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
97% | With triethylamine In methanolHeating / reflux | To a solution of 3-amino-pyrrolidin-2-one (39) (2.8 g, 28 mmol) in [methanol:triethylamine (9:1)] (130 ml), was added di-tert-butyldicarbonate (6.7 g, 30.8 mmol). The mixture was stirred overnight followed by refluxing for two hours. Solvent was removed and solid was filtered and washed with ether to give the desired product in 97percent yield. |
88% | With triethylamine In methanol at 0 - 20℃; for 16 h; Inert atmosphere | Into a 100 mL 3-necked round-bottom flask purged and maintained under an inert atmosphere of nitrogen, was placed a solution of 1.2 (2 g, 19.98 mmol, 1.00 equiv) in MeOH (30 mL) and Et3N (3 g, 29.70 mmol, 1.50 equiv), followed by the addition of (Boc)20 (5.2 g, 23.83 mmol, 1.20 equiv) in portions at 0 °C. The reaction was stirred for 16 h at room temperature. The resulting mixture was concentrated under vacuum, and the resulting crude product was purified by column chromatography to furnish 3.5 g (88percent) of 4.1 as a white solid. |
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