1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 252852
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1C(C(=O)O)CCC1)Nc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,17)(H,15,16)
• InChIKey: ZEEAHHXBZHTCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(anilinocarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 73096-22-7
• MDL Number: MFCD00731596
• PubChem SID: 164308762
• PubChem CID: 2946785

CALCULATED PROPERTIES

• Acid pKa: 3.82457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25796872
• LogD (pH = 7.4): -1.830427
• Log P: 1.4204998
• Molar Refractivity: 62.762 cm^3
• Polarizability: 23.533463 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%