2-{[4-(2-oxopyrrolidin-1-yl)phenyl]formamido}acetic acid

• ChemBase ID: 249984
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C13H14N2O4/c16-11-2-1-7-15(11)10-5-3-9(4-6-10)13(19)14-8-12(17)18/h3-6H,1-2,7-8H2,(H,14,19)(H,17,18)
• InChIKey: HBZGBAJPFYGVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-oxopyrrolidin-1-yl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(2-oxopyrrolidin-1-yl)phenyl]formamido}acetic acid
• Synonyms: {[4-(2-oxopyrrolidin-1-yl)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD07330272
• PubChem SID: 164305894
• PubChem CID: 4962839

CALCULATED PROPERTIES

• Acid pKa: 3.2739255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.353258
• LogD (pH = 7.4): -3.5771718
• Log P: -0.14567512
• Molar Refractivity: 66.9919 cm^3
• Polarizability: 25.280708 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 200°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%