methyl 1-benzyl-3-methylpyrrolidine-3-carboxylate

• ChemBase ID: 235010
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)OC)(CN(Cc2ccccc2)CC1)C
• Canonical SMILES: COC(=O)C1(C)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-14(13(16)17-2)8-9-15(11-14)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
• InChIKey: HLVDSYQLKFDBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-methylpyrrolidine-3-carboxylate
• Synonyms: methyl 1-benzyl-3-methylpyrrolidine-3-carboxylate

Database IDs

• CAS Number: 885962-77-6
• MDL Number: MFCD06411043
• PubChem SID: 164290920
• PubChem CID: 4182955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.89593714
• LogD (pH = 7.4): 0.5813754
• Log P: 2.4010005
• Molar Refractivity: 67.4977 cm^3
• Polarizability: 26.621668 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%; 97%