methyl (5E)-2,2-dimethyl-4,6-dioxo-5-[1-(pyrrolidin-1-yl)butylidene]cyclohexane-1-carboxylate

• ChemBase ID: 183881
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C\1(=C(\N2CCCC2)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/N1CCCC1
• InChI: InChI=1S/C18H27NO4/c1-5-8-12(19-9-6-7-10-19)14-13(20)11-18(2,3)15(16(14)21)17(22)23-4/h15H,5-11H2,1-4H3/b14-12+
• InChIKey: LBSAEAGBGMLRHJ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-2,2-dimethyl-4,6-dioxo-5-[1-(pyrrolidin-1-yl)butylidene]cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5E)-2,2-dimethyl-4,6-dioxo-5-[1-(pyrrolidin-1-yl)butylidene]cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164239791
• PubChem CID: 2834742

CALCULATED PROPERTIES

• Acid pKa: 9.324805
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8084536
• LogD (pH = 7.4): 2.998066
• Log P: 2.7731206
• Molar Refractivity: 89.5926 cm^3
• Polarizability: 34.248405 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds