1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 198013
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO6/c1-13-11-17-19(14-7-5-8-15(14)20(25)28-17)18(12-13)29-21(26)16-9-6-10-24(16)22(27)30-23(2,3)4/h11-12,16H,5-10H2,1-4H3/t16-/m0/s1
• InChIKey: ZMHSFKSSMZDOKL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164253923
• PubChem CID: 7084151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9892273
• LogD (pH = 7.4): 3.9892273
• Log P: 3.9892273
• Molar Refractivity: 109.5758 cm^3
• Polarizability: 42.634327 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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