1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 159480
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(N(C1(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-7(13)12-10(2,3)6-8(9(14)15)11(12,4)5/h6H,1-5H3,(H,14,15)
• InChIKey: MGZCMUMKDRAYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887352-25-2
• PubChem SID: 162253615
• PubChem CID: 3542600

CALCULATED PROPERTIES

• Acid pKa: 4.648608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30558538
• LogD (pH = 7.4): -2.0830963
• Log P: 0.6021118
• Molar Refractivity: 56.7221 cm^3
• Polarizability: 21.772215 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethanol; Methanol
• Apperance: White Powder
• Melting Point: >250°C (subl.)

Safety Information

• Storage Condition: -20°C Freezer