methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86325
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: n1(c(c(c(c1C)C(=O)C)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1c(C)n(c(c1C(=O)C)C)C
• InChI: InChI=1S/C11H15NO3/c1-6-9(8(3)13)10(11(14)15-5)7(2)12(6)4/h1-5H3
• InChIKey: DRCKQOUJJDVCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate
• Synonyms: methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-48-9
• MDL Number: MFCD00203865
• PubChem SID: 162073441
• PubChem CID: 2742170

CALCULATED PROPERTIES

• Acid pKa: 15.569872
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2370532
• LogD (pH = 7.4): 1.2370532
• Log P: 1.2370532
• Molar Refractivity: 58.441 cm^3
• Polarizability: 21.518642 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true