(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195561
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CC(NC(C2)(C)C)(C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H29N3O4/c1-21(2)11-13(12-22(3,4)24-21)23-18(27)16-9-10-17(26)25(16)19-14-7-5-6-8-15(14)20(28)29-19/h5-8,13,16,19,24H,9-12H2,1-4H3,(H,23,27)/t16-,19?/m0/s1
• InChIKey: SUOZLZDHIYWEDK-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251471
• PubChem CID: 16398603

CALCULATED PROPERTIES

• Acid pKa: 14.946308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7612114
• LogD (pH = 7.4): -1.3247967
• Log P: 1.4711046
• Molar Refractivity: 107.3803 cm^3
• Polarizability: 42.2992 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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