3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

• ChemBase ID: 30041
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c1([nH]c(c(c1C)CCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C12H17NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)
• InChIKey: CUMYMXCUGHBKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• Synonyms: 4-(2-Carboxy-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 37789-64-3
• MDL Number: MFCD00030382
• PubChem SID: 160993348
• PubChem CID: 142205

CALCULATED PROPERTIES

• Acid pKa: 4.129059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7426753
• LogD (pH = 7.4): -0.9517322
• Log P: 2.1287158
• Molar Refractivity: 63.5677 cm^3
• Polarizability: 23.925615 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds