1-tert-butyl 2-{3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 197151
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)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)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO6/c1-14-12-18-20(15-8-5-6-9-16(15)21(26)29-18)19(13-14)30-22(27)17-10-7-11-25(17)23(28)31-24(2,3)4/h12-13,17H,5-11H2,1-4H3/t17-/m0/s1
• InChIKey: NGOJCZPABDOTCU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-{3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl} (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164253061
• PubChem CID: 7083899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.433796
• LogD (pH = 7.4): 4.433796
• Log P: 4.433796
• Molar Refractivity: 114.1768 cm^3
• Polarizability: 44.468845 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