3-[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 86313
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: n1(c(cc(c1)/C=C/C(=O)O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(cn1C)/C=C/C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-11-6-7(3-4-9(12)13)5-8(11)10(14)15-2/h3-6H,1-2H3,(H,12,13)
• InChIKey: QMSJLUUYOILPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(methoxycarbonyl)-1-methylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: 3-[5-(methoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD01934722
• PubChem SID: 162073429
• PubChem CID: 5712593

CALCULATED PROPERTIES

• Acid pKa: 4.1340275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.018184954
• LogD (pH = 7.4): -1.7141166
• Log P: 1.3631245
• Molar Refractivity: 54.6182 cm^3
• Polarizability: 20.162626 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true