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

• ChemBase ID: 181594
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: C(=O)(N1[C@@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2)CCC4)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-11-5-8-17(23)20(25)27-13-9-10-15-14-6-4-7-16(14)19(24)28-18(15)12-13/h9-10,12,17H,4-8,11H2,1-3H3/t17-/m1/s1
• InChIKey: NBJMBGBVNTWYBK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237504
• PubChem CID: 6570085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4758058
• LogD (pH = 7.4): 3.4758058
• Log P: 3.4758058
• Molar Refractivity: 104.5346 cm^3
• Polarizability: 40.873035 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds