(2S)-N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 198109
• Molecular Formular: C19H15FN2O4
• Molecular Mass: 354.3318032
• Monoisotopic Mass: 354.10158519
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(F)cccc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccccc1F
• InChI: InChI=1S/C19H15FN2O4/c20-13-7-3-4-8-14(13)21-17(24)15-9-10-16(23)22(15)18-11-5-1-2-6-12(11)19(25)26-18/h1-8,15,18H,9-10H2,(H,21,24)/t15-,18?/m0/s1
• InChIKey: XVVGVHGLIKOMIP-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164254019
• PubChem CID: 16399099

CALCULATED PROPERTIES

• Acid pKa: 11.449939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.593313
• LogD (pH = 7.4): 2.5932767
• Log P: 2.5933135
• Molar Refractivity: 90.8847 cm^3
• Polarizability: 34.237152 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds