(2S)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195542
• Molecular Formular: C19H14ClFN2O4
• Molecular Mass: 388.7768632
• Monoisotopic Mass: 388.06261284
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(c(cc2)F)Cl)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H14ClFN2O4/c20-13-9-10(5-6-14(13)21)22-17(25)15-7-8-16(24)23(15)18-11-3-1-2-4-12(11)19(26)27-18/h1-6,9,15,18H,7-8H2,(H,22,25)/t15-,18?/m0/s1
• InChIKey: XLKCELMMAGMGOO-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(3-chloro-4-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251452
• PubChem CID: 16398600

CALCULATED PROPERTIES

• Acid pKa: 13.277673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1973581
• LogD (pH = 7.4): 3.1973574
• Log P: 3.1973581
• Molar Refractivity: 95.6895 cm^3
• Polarizability: 36.19902 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: Derivatives & analogs of Natural Compounds