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CAS No. : | 146231-54-1 | MDL No. : | MFCD18782907 |
Formula : | C12H19NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GGNDIMLSSMWKDR-DTORHVGOSA-N |
M.W : | 225.28 | Pubchem ID : | 10998692 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.29 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.07 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 1.28 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.57 |
Solubility : | 6.0 mg/ml ; 0.0267 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 8.72 mg/ml ; 0.0387 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.49 |
Solubility : | 7.29 mg/ml ; 0.0324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.87 |
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 |
---|---|---|
94.4% | With dmap; triethylamine In dichloromethane at 20℃; for 16 h; | (0551) (Cis)-hexahydrocyclopenta[c]pyrrol-5(1H)-one (2.0 g, 16 mmol) was dissolved in dichloromethane (50 mL), and di-tert-butyl dicarbonate (5.2 g, 24 mmol), triethylamine (3.2 g, 32 mmol) and 4-dimethylaminopyridine (195 mg, 1.6 mmol) were added. The mixture was reacted at room temperature under stirring for 16 h. After the reaction, water (100 mL) was added, and the water phase and the organic phase were separated. The organic phase was dried with anhydrous sodium sulfate, filtrated, and concentrated to get the crude product. The crude product was purified by silica gel column chromatography (petroleum ether:ethyl acetate=10:1) to get the title compound (3.4 g, yield: 94.4percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With dicobalt octacarbonyl; water In dichloromethane for 3 h; Reflux | Step 3tert-butyl(cis)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylatetert-butyl N-allyl-N-prop-2-yne-carbamate 5c (16.70 g, 0.86 mol) was dissolved in 100 mL of dichloromethane followed by the addition of dicobalt octacarbonyl (29.40 g, 0.86 mol) and 31 mL of water. The resulting solution was heated to reflux and stirred for 3 hours, added with 10 mL of water. The reaction solution was concentrated under reduced pressure, added with 100 mL of ethyl acetate, 100 mL of water and 50 mL of 1 M hydrochloric acid, extracted with ethyl acetate (100 mL.x.3). The combined organic phase was washed with saturated sodium chloride solution (50 mL.x.3), then dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography to obtain the title compound tert-butyl(cis)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[e]pyrrole-2-carboxylate 5d (7.69 g, yield: 40.0percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | for 3 h; Reflux; Inert atmosphere | Step 3 tert-butyl (cis)-5-oxo-1,3,3a,4,6,6a- hexahydrocyclopenta[c]pyrrole-2-carboxylate; tert-butyl N-allyl-N-prop-2-yne-carbamate 5c (16.70 g, 0.86 mol) was dissolved in 100 mL of dichloromethane followed by the addition of dicobalt octacarbonyl (29.40 g, 0.86 mol) and 31 mL of water. The resulting solution was heated to reflux and stirred for 3 hours, added with 10 mL of water. The reaction solution was concentrated under reduced pressure, added with 100 mL of ethyl acetate, 100 mL of water and 50 mL of 1 M hydrochloric acid, extracted with ethyl acetate (100 mL.x.3). The combined organic phase was washed with saturated sodium chloride solution (50 mL.x.3), then dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography to obtain the title compound tert-butyl (cis)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate 5d (7.69 g, yield: 40.0percent). |
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