1-tert-butyl 2-{3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl} pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 191687
• Molecular Formular: C27H27NO9
• Molecular Mass: 509.50458
• Monoisotopic Mass: 509.16858145
• SMILES: C(=O)(N1C(C(=O)Oc2cc3c(c(=O)c(co3)Oc3ccc(C(=O)OC)cc3)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H27NO9/c1-27(2,3)37-26(32)28-13-5-6-20(28)25(31)36-18-11-12-19-21(14-18)34-15-22(23(19)29)35-17-9-7-16(8-10-17)24(30)33-4/h7-12,14-15,20H,5-6,13H2,1-4H3
• InChIKey: GKBINEDJONDXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-{3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl} pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-{3-[4-(methoxycarbonyl)phenoxy]-4-oxochromen-7-yl} pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164247597
• PubChem CID: 3774088

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.246644
• LogD (pH = 7.4): 4.246644
• Log P: 4.246644
• Molar Refractivity: 131.0888 cm^3
• Polarizability: 50.72453 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *L
• Classification: Rare Derivatives of Natural Compounds