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

• ChemBase ID: 213152
• Molecular Formular: C22H19NO6
• Molecular Mass: 393.38936
• Monoisotopic Mass: 393.12123733
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C(=O)Oc2cc3oc(=O)ccc3cc2)CCC1
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H19NO6/c24-20-11-9-16-8-10-17(13-19(16)29-20)28-21(25)18-7-4-12-23(18)22(26)27-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2/t18-/m1/s1
• InChIKey: IGHIVZFOKJAROI-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269062
• PubChem CID: 11876832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4705315
• LogD (pH = 7.4): 3.4705315
• Log P: 3.4705315
• Molar Refractivity: 103.9037 cm^3
• Polarizability: 40.128727 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