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

• ChemBase ID: 197137
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCC(C)C)CCC1=O
• Canonical SMILES: CC(CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)9-10-19-16(22)14-7-8-15(21)20(14)17-12-5-3-4-6-13(12)18(23)24-17/h3-6,11,14,17H,7-10H2,1-2H3,(H,19,22)/t14-,17?/m0/s1
• InChIKey: IXZHYDFOWRHDFC-MBIQTGHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253047
• PubChem CID: 16398915

CALCULATED PROPERTIES

• Acid pKa: 14.934094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.043961
• LogD (pH = 7.4): 2.043961
• Log P: 2.043961
• Molar Refractivity: 87.5321 cm^3
• Polarizability: 34.14769 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds