1-benzyl-3-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799754
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CC(CC1)(C(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(C)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-13(12(15)16)7-8-14(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
• InChIKey: MSUXGUJKSWGNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-methylpyrrolidine-3-carboxylic acid
• Synonyms: 1-benzyl-3-methylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 181114-74-9

CALCULATED PROPERTIES

• Acid pKa: 3.6852462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48072228
• LogD (pH = 7.4): -0.47621086
• Log P: -0.4757701
• Molar Refractivity: 62.7286 cm^3
• Polarizability: 24.522387 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%