benzyl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 102701
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: O=C(OCc1ccccc1)[C@@H]1CCCN1
• Canonical SMILES: O=C([C@@H]1CCCN1)OCc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
• InChIKey: VVCLBQFBKZQOAF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: benzyl (2S)-pyrrolidine-2-carboxylate
• Synonyms: L-PROLINE BENZYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 16652-71-4
• EC Number: 240-700-5
• PubChem SID: 162089074
• PubChem CID: 736155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16295876
• LogD (pH = 7.4): 1.4450895
• Log P: 1.7732258
• Molar Refractivity: 57.446 cm^3
• Polarizability: 22.933678 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102731

Hydrochloride
Crystalline