1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 120193
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(C(=O)O)CCC1)C(=O)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)CCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13(9-8-11-5-2-1-3-6-11)15-10-4-7-12(15)14(17)18/h1-3,5-6,12H,4,7-10H2,(H,17,18)
• InChIKey: YQFFDJLZZJRSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 162214546
• PubChem CID: 16782571

CALCULATED PROPERTIES

• Acid pKa: 4.015069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2966845
• LogD (pH = 7.4): -1.3586566
• Log P: 1.7917093
• Molar Refractivity: 66.9531 cm^3
• Polarizability: 26.061838 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true