2-(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 195531
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-17-20-13-14-23(33-26(31)22-12-9-15-29(22)27(32)35-28(3,4)5)18(2)24(20)34-25(30)21(17)16-19-10-7-6-8-11-19/h6-8,10-11,13-14,22H,9,12,15-16H2,1-5H3/t22-/m0/s1
• InChIKey: GAKMYIRCFYICHD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164251441
• PubChem CID: 16398598

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: 51.07952 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