methyl 4-(hydroxymethyl)-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 80730
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: n1(c(c(c(c1C)CO)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1c(C)n(c(c1CO)C)C
• InChI: InChI=1S/C10H15NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h12H,5H2,1-4H3
• InChIKey: FFUVBWOENFZJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 368869-98-1
• MDL Number: MFCD03086147
• PubChem SID: 162067850
• PubChem CID: 2776540

CALCULATED PROPERTIES

• Acid pKa: 14.820546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91205585
• LogD (pH = 7.4): 0.91205585
• Log P: 0.91205585
• Molar Refractivity: 54.8541 cm^3
• Polarizability: 20.236246 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true