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

• ChemBase ID: 195544
• Molecular Formular: C19H14BrFN2O4
• Molecular Mass: 433.2278632
• Monoisotopic Mass: 432.01209716
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(cc(cc2)Br)F)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C19H14BrFN2O4/c20-10-5-6-14(13(21)9-10)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: PSNJRVIYUQOVPO-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251454
• PubChem CID: 16398601

CALCULATED PROPERTIES

• Acid pKa: 11.427269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3620656
• LogD (pH = 7.4): 3.3620272
• Log P: 3.362066
• Molar Refractivity: 98.5075 cm^3
• Polarizability: 37.162518 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