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CAS No. : | 116437-41-3 | MDL No. : | MFCD08060130 |
Formula : | C15H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BAEFUAYRWLKGRC-UHFFFAOYSA-N |
M.W : | 263.33 | Pubchem ID : | 14267858 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.8 |
TPSA : | 55.4 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 2.82 |
Log Po/w (XLOGP3) : | 2.6 |
Log Po/w (WLOGP) : | 3.17 |
Log Po/w (MLOGP) : | 2.24 |
Log Po/w (SILICOS-IT) : | 2.79 |
Consensus Log Po/w : | 2.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.402 mg/ml ; 0.00153 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.102 mg/ml ; 0.000387 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.51 |
Solubility : | 0.00806 mg/ml ; 0.0000306 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.07 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
96% | Stage #1: at -78℃; for 2 h; Stage #2: With hydrogenchloride In tetrahydrofuran; water |
Step A: Preparation of (4-oxo-4-phenylbutyl')-carbamic acid tert-butyl ester: To a solution of 2-oxo-pyrrolidine-l-carboxylic acid tert-butyl ester (7.03 g, 38 mmol) in THF (130 mL) was added phenylmagnesium bromide (1.0 M solution, 50 mL) at -78 °C. After stirring for 2 hour at -78 °C, HCl (2 M, 35 mL) was added to quench the reaction, which was then warmed to room temperature and the aqueous layer was extracted with EtOAc (2 x 100 mL). The combined organics were washed with brine (50 mL) and dried over Na2SO4, filtered and concentrated under reduced pressure to afford 9.56 g (96percent yield) of the desired product. |
60.6% | Stage #1: at -78℃; for 0.666667 h; Stage #2: With water In tetrahydrofuran |
Phenylmagnesium bromide 1M in THF solution (31.9 mL, 31.0 mmol) (Aldrich) was added to a solution of tert-butyl 2-oxopyrrolidine-1-carboxylate (5.0 g, 24.3 mmol) (Aldrich) in THF (100 mL) at -78° C. Mixture was stirred at -78° C. for 40 minutes and then poured into brine. The aqueous phase was extraced with ethyl acetate (2.x.) and the combined organic phase was dried (magnesium sulfate), filtered, and concentrated. The residue was purified by flash chromatography eluting with 5-40percent ethyl acetate in hexanes to give tert-butyl 4-oxo-4-phenylbutylcarbamate. (Yield 4.31 g, 60.6percent). |
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