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

• ChemBase ID: 196613
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCOC)CCC1=O
• Canonical SMILES: COCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C16H18N2O5/c1-22-9-8-17-14(20)12-6-7-13(19)18(12)15-10-4-2-3-5-11(10)16(21)23-15/h2-5,12,15H,6-9H2,1H3,(H,17,20)/t12-,15?/m0/s1
• InChIKey: IUYZOULOQGLPIH-SFVWDYPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252523
• PubChem CID: 16398822

CALCULATED PROPERTIES

• Acid pKa: 14.681409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3860675
• LogD (pH = 7.4): 0.3860675
• Log P: 0.3860675
• Molar Refractivity: 80.1534 cm^3
• Polarizability: 31.21487 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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