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

• ChemBase ID: 181261
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: C(=O)(N1[C@@H](C(=O)Oc2cc3c(c(cc(=O)o3)c3ccccc3)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-25(2,3)32-24(29)26-13-7-10-20(26)23(28)30-17-11-12-18-19(16-8-5-4-6-9-16)15-22(27)31-21(18)14-17/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3/t20-/m1/s1
• InChIKey: OTAOUUCOAMABDT-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237171
• PubChem CID: 6569102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.233217
• LogD (pH = 7.4): 4.233217
• Log P: 4.233217
• Molar Refractivity: 126.6494 cm^3
• Polarizability: 45.63128 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