1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 258519
• Molecular Formular: C12H13FN2O3
• Molecular Mass: 252.2416232
• Monoisotopic Mass: 252.09102051
• SMILES: C(=O)(N1C(C(=O)O)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2O3/c13-8-3-5-9(6-4-8)14-12(18)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,18)(H,16,17)
• InChIKey: CYVTYTNYTQOEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03859433
• PubChem SID: 164314429
• PubChem CID: 651715

CALCULATED PROPERTIES

• Acid pKa: 3.5499442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38040873
• LogD (pH = 7.4): -1.7966582
• Log P: 1.5632018
• Molar Refractivity: 62.9784 cm^3
• Polarizability: 23.294947 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%