1-benzyl 2-(4,8-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 200812
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@H]1N(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C24H23NO6/c1-15-13-21(26)31-22-16(2)20(11-10-18(15)22)30-23(27)19-9-6-12-25(19)24(28)29-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3/t19-/m0/s1
• InChIKey: CAGPEXYYHYDKRX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256722
• PubChem CID: 7087915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2833476
• LogD (pH = 7.4): 4.2833476
• Log P: 4.2833476
• Molar Refractivity: 113.2269 cm^3
• Polarizability: 43.726067 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds