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

• ChemBase ID: 196352
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3oc(=O)cc(c3cc2)CCCC)CCC1)OC(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29NO6/c1-5-6-8-15-13-20(25)29-19-14-16(10-11-17(15)19)28-21(26)18-9-7-12-24(18)22(27)30-23(2,3)4/h10-11,13-14,18H,5-9,12H2,1-4H3/t18-/m0/s1
• InChIKey: GQBCUGHPEAXWMG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252262
• PubChem CID: 7083696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4331183
• LogD (pH = 7.4): 4.4331183
• Log P: 4.4331183
• Molar Refractivity: 111.1817 cm^3
• Polarizability: 43.42632 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