methyl 2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrrol-2-yl)acetate

• ChemBase ID: 24992
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C1(=CCC(=O)N1C)CC(=O)OC
• Canonical SMILES: CN1C(=CCC1=O)CC(=O)OC
• InChI: InChI=1S/C8H11NO3/c1-9-6(3-4-7(9)10)5-8(11)12-2/h3H,4-5H2,1-2H3
• InChIKey: IBLFDMYNZQTYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrrol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-methyl-5-oxo-4H-pyrrol-2-yl)acetate
• Synonyms: Methyl (1-methyl-5-oxo-4,5-dihydro-1H-pyrrol-2-yl) acetate

Database IDs

• MDL Number: MFCD09971847
• PubChem SID: 160988299
• PubChem CID: 28307332

CALCULATED PROPERTIES

• Acid pKa: 12.569006
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7675327
• LogD (pH = 7.4): -0.7675356
• Log P: -0.76753265
• Molar Refractivity: 43.8713 cm^3
• Polarizability: 16.527674 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false