2,2,5,5-tetramethyl-1-(3-oxobutanoyl)-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 159478
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C1=C(C(N(C1(C)C)C(=O)CC(=O)C)(C)C)C(=O)N
• Canonical SMILES: CC(=O)CC(=O)N1C(C)(C)C=C(C1(C)C)C(=O)N
• InChI: InChI=1S/C13H20N2O3/c1-8(16)6-10(17)15-12(2,3)7-9(11(14)18)13(15,4)5/h7H,6H2,1-5H3,(H2,14,18)
• InChIKey: QRHAMBHRALJCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyl-1-(3-oxobutanoyl)-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2,2,5,5-tetramethyl-1-(3-oxobutanoyl)pyrrole-3-carboxamide
• Synonyms: N-(1,3-Butanedione)-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide; 1-Acetoacetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide

Database IDs

• PubChem SID: 162253613
• PubChem CID: 71313003

CALCULATED PROPERTIES

• Acid pKa: 10.471855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016692521
• LogD (pH = 7.4): 0.01665137
• Log P: 0.017023144
• Molar Refractivity: 68.4395 cm^3
• Polarizability: 26.224106 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid