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

• ChemBase ID: 195716
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCC)CCC1=O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O4/c1-2-3-10-18-15(21)13-8-9-14(20)19(13)16-11-6-4-5-7-12(11)17(22)23-16/h4-7,13,16H,2-3,8-10H2,1H3,(H,18,21)/t13-,16?/m0/s1
• InChIKey: IDRIKTYNVGJLJT-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251626
• PubChem CID: 16398635

CALCULATED PROPERTIES

• Acid pKa: 14.883372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.756942
• LogD (pH = 7.4): 1.756942
• Log P: 1.756942
• Molar Refractivity: 82.9835 cm^3
• Polarizability: 32.31407 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