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

• ChemBase ID: 196582
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCOC)CCC1=O
• Canonical SMILES: COCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O5/c1-23-10-4-9-18-15(21)13-7-8-14(20)19(13)16-11-5-2-3-6-12(11)17(22)24-16/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,18,21)/t13-,16?/m0/s1
• InChIKey: KEAZOAMLCJNXIE-KNVGNIICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252492
• PubChem CID: 16398812

CALCULATED PROPERTIES

• Acid pKa: 14.814534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44602725
• LogD (pH = 7.4): 0.44602725
• Log P: 0.44602725
• Molar Refractivity: 85.0188 cm^3
• Polarizability: 33.04324 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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