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

• ChemBase ID: 197266
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31NO6/c1-6-7-9-16-14-20(26)30-21-15(2)19(12-11-17(16)21)29-22(27)18-10-8-13-25(18)23(28)31-24(3,4)5/h11-12,14,18H,6-10,13H2,1-5H3/t18-/m0/s1
• InChIKey: MMHYJNIVXYNWHJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253176
• PubChem CID: 7083921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.94654
• LogD (pH = 7.4): 4.94654
• Log P: 4.94654
• Molar Refractivity: 116.2229 cm^3
• Polarizability: 45.188984 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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