1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 159479
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C1=CC(N(C1(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-7(14)13-10(2,3)6-8(9(12)15)11(13,4)5/h6H,1-5H3,(H2,12,15)
• InChIKey: IHLKBXBCPPDBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 1-acetyl-2,2,5,5-tetramethylpyrrole-3-carboxamide
• Synonyms: 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide; 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide

Database IDs

• CAS Number: 887352-22-9
• PubChem SID: 162253614
• PubChem CID: 4188362

CALCULATED PROPERTIES

• Acid pKa: 16.40938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20515773
• LogD (pH = 7.4): -0.20483494
• Log P: -0.20483083
• Molar Refractivity: 58.5443 cm^3
• Polarizability: 22.448647 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hot Ethanol; Methanol
• Apperance: White Powder