4-benzoylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799749
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1CC(C(C1)C(=O)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)C1CNCC1C(=O)O
• InChI: InChI=1S/C12H13NO3/c14-11(8-4-2-1-3-5-8)9-6-13-7-10(9)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16)
• InChIKey: VUNNQIJFMNTATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4-benzoylpyrrolidine-3-carboxylic acid
• Synonyms: 4-benzoylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.1992059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7487922
• LogD (pH = 7.4): -1.7474928
• Log P: -1.7472366
• Molar Refractivity: 58.2233 cm^3
• Polarizability: 22.751247 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%