1-benzyl-4-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799751
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CC(C(C1)C)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CN(CC1C)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-10-7-14(9-12(10)13(15)16)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,15,16)
• InChIKey: LMUPOQGHGMIUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-methylpyrrolidine-3-carboxylic acid
• Synonyms: 1-benzyl-4-methylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.726486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6722524
• LogD (pH = 7.4): -0.66720784
• Log P: -0.6667773
• Molar Refractivity: 62.6992 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%