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

• ChemBase ID: 196532
• Molecular Formular: C19H15BrN2O4
• Molecular Mass: 415.2374
• Monoisotopic Mass: 414.02151897
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(Br)ccc2)CCC1=O
• Canonical SMILES: Brc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C19H15BrN2O4/c20-11-4-3-5-12(10-11)21-17(24)15-8-9-16(23)22(15)18-13-6-1-2-7-14(13)19(25)26-18/h1-7,10,15,18H,8-9H2,(H,21,24)/t15-,18?/m0/s1
• InChIKey: QIKOPFVPNXXYQU-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252442
• PubChem CID: 16398797

CALCULATED PROPERTIES

• Acid pKa: 13.109456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2193642
• LogD (pH = 7.4): 3.2193632
• Log P: 3.2193642
• Molar Refractivity: 98.2911 cm^3
• Polarizability: 37.359386 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds