1-benzyl 2-(4-methyl-2-oxo-2H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 181458
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)Oc2cc3oc(=O)cc(c3cc2)C)CCC1
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H21NO6/c1-15-12-21(25)30-20-13-17(9-10-18(15)20)29-22(26)19-8-5-11-24(19)23(27)28-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3/t19-/m1/s1
• InChIKey: WJMOSFUOJONQNG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237368
• PubChem CID: 6569150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.769926
• LogD (pH = 7.4): 3.769926
• Log P: 3.769926
• Molar Refractivity: 108.1857 cm^3
• Polarizability: 41.963165 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