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

• ChemBase ID: 198053
• Molecular Formular: C24H33N3O6
• Molecular Mass: 459.53532
• Monoisotopic Mass: 459.23693579
• SMILES: C1(N2[C@H](C(=O)NC3CC(NC(C3)(C)C)(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C24H33N3O6/c1-23(2)11-13(12-24(3,4)26-23)25-20(29)15-8-10-17(28)27(15)21-14-7-9-16(31-5)19(32-6)18(14)22(30)33-21/h7,9,13,15,21,26H,8,10-12H2,1-6H3,(H,25,29)/t15-,21?/m0/s1
• InChIKey: DMLCNXOPGJVITG-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253963
• PubChem CID: 16399091

CALCULATED PROPERTIES

• Acid pKa: 14.6694145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0765538
• LogD (pH = 7.4): -1.6401385
• Log P: 1.1557621
• Molar Refractivity: 120.3067 cm^3
• Polarizability: 47.378223 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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