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CAS No. : | 3398-22-9 | MDL No. : | MFCD00065608 |
Formula : | C5H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PMMYEEVYMWASQN-IUYQGCFVSA-N |
M.W : | 131.13 | Pubchem ID : | 440074 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 33.69 |
TPSA : | 69.56 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) : | -9.35 cm/s |
Log Po/w (iLOGP) : | 0.58 |
Log Po/w (XLOGP3) : | -3.17 |
Log Po/w (WLOGP) : | -1.59 |
Log Po/w (MLOGP) : | -3.44 |
Log Po/w (SILICOS-IT) : | -0.67 |
Consensus Log Po/w : | -1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.41 |
Solubility : | 3370.0 mg/ml ; 25.7 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.28 |
Solubility : | 24800.0 mg/ml ; 189.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.66 |
Solubility : | 597.0 mg/ml ; 4.55 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.23 |
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 |
---|---|---|
11 g | With triethylamine In methanol for 2 h; Reflux | A) (2R,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid A mixture of (2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid (7.1 g), di-tert-butyl dicarbonate (25 mL), triethylamine (14 mL) and methanol (130 mL) was heated with reflux for 2 hr. The mixture was allowed to be cooled to room temperature, and the solvent was evaporated under reduced pressure. To the residue was added sodium dihydrogenphosphate (590 mg) at 0°C, and the mixture was acidified (pH=2) with dilute hydrochloric acid. The mixture was stirred at 0°C for 30 min, and extracted with ethyl acetate/2-propanol (5:1). The organic layer was washed with saturated brine, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure to give the title compound (11 g). 1H NMR (300 MHz, CDCl3) δ 1.40-1.52 (9H, m), 2.07-2.43 (2H, m), 3.43-3.68 (2H, m), 4.34-4.57 (2H, m), 5.00 (2H, brs). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87.6% | With acetyl chloride In methanol; diethyl ether at 20℃; | [TRANS-4-HYDROXY-L-PROLINE] (1; 10 g, 76.3 mmol) was dissolved in 200 ml of methanol, acetyl chloride (7.6 ml, 106.8 mmol) was added therein and the mixture was refluxed with stirring up for overnight. The mixture was cooled to RT (room temperature) and 500 ml of ether was added to form white crystal followed by filtration and drying under vacuum to yield the compound 2 (12.7 g, 87.6 percent): |
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