benzyl pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 272924
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(OCc1ccccc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/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;1H
• InChIKey: NEDMOHHWRPHBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: benzyl pyrrolidine-2-carboxylate hydrochloride
• Synonyms: benzyl pyrrolidine-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD01457265
• PubChem SID: 164328834
• PubChem CID: 3084256

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

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%