methyl 1-benzyl-4-methylpyrrolidine-3-carboxylate

• ChemBase ID: 799750
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CC(C(C1)C)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CN(CC1C)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
• InChIKey: KLQYKJMMAPSQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
• Synonyms: methyl 1-benzyl-4-methylpyrrolidine-3-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0870067
• LogD (pH = 7.4): 0.39026183
• Log P: 2.2099588
• Molar Refractivity: 67.4683 cm^3
• Polarizability: 26.621668 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%