2-(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 197165
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-17-14-22-24(18(2)20(25(30)33-22)16-19-10-7-6-8-11-19)23(15-17)34-26(31)21-12-9-13-29(21)27(32)35-28(3,4)5/h6-8,10-11,14-15,21H,9,12-13,16H2,1-5H3/t21-/m0/s1
• InChIKey: DSJZBDLZYAEDHR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164253075
• PubChem CID: 16398921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.586757
• LogD (pH = 7.4): 5.586757
• Log P: 5.586757
• Molar Refractivity: 131.473 cm^3
• Polarizability: 51.07959 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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