1-tert-butyl 2-{8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 195723
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO7/c1-14-20(31-23(28)19-7-6-12-26(19)24(29)33-25(2,3)4)11-10-17-16-9-8-15(30-5)13-18(16)22(27)32-21(14)17/h8-11,13,19H,6-7,12H2,1-5H3/t19-/m0/s1
• InChIKey: IELAPGRSLWSENY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-{8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl} (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164251633
• PubChem CID: 16398638

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2977357
• LogD (pH = 7.4): 4.2977357
• Log P: 4.2977357
• Molar Refractivity: 119.9916 cm^3
• Polarizability: 47.7355 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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