2-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid

• ChemBase ID: 250164
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c([nH]c(c1C)C(=O)C)CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(CC(=O)O)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C11H13NO5/c1-5-9(11(16)17-3)7(4-8(14)15)12-10(5)6(2)13/h12H,4H2,1-3H3,(H,14,15)
• InChIKey: RTSUJTLZRWKLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid
• IUPAC Traditional name: [5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid
• Synonyms: [5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid

Database IDs

• MDL Number: MFCD07339535
• PubChem SID: 164306074
• PubChem CID: 7130735

CALCULATED PROPERTIES

• Acid pKa: 3.7273433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1669649
• LogD (pH = 7.4): -2.6890187
• Log P: 0.6054263
• Molar Refractivity: 59.3487 cm^3
• Polarizability: 22.299458 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%