(-)-(2S,4S)-benzyl 2-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate
Basic information
- CAS
1644667-56-0- Standard SMILES
N#Cc1ccc([C@@H]2C[C@@H](O)CCN2C(=O)OCc2ccccc2)cc1- InChIKey
BVBIQAIQBSXCBT-OALUTQOASA-N- Molecular formula
- C20H20N2O3
- Average molar mass
- 336.4 g/mol
Names & identifiers
- Preferred name
- (-)-(2S,4S)-benzyl 2-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate
- IUPAC
- benzyl (2S,4S)-2-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate
- English name
- 1-Piperidinecarboxylic acid, 2-(4-cyanophenyl)-4-hydroxy-, phenylmethyl ester, (2S,4S)-
- Molecular formula
- C20H20N2O3
- Molecular weight
- 336.38
Names & synonyms
SCHEMBL16401611BVBIQAIQBSXCBT-OALUTQOASA-N(-)-(2S,4S)-benzyl 2-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate(+/-)-rel-(2S,4S)-benzyl 2-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate(-)-(2S,4S)-Benzyl 2-(4-Cyanophenyl) -4-Hydroxypiperidine-1-CarboxylatePhenylmethyl (2S,4S)-2-(4-cyanophenyl)-4-hydroxy-1-piperidinecarboxylate1-Piperidinecarboxylic acid, 2-(4-cyanophenyl)-4-hydroxy-, phenylmethyl ester, (2S,4S)-
Database identifiers
- CAS
1644667-56-0
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Boiling point
- 539.8 · 539.8±50.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 14.57 · 14.57±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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