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

• ChemBase ID: 35316
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c1(c(n(c(c1)C)CCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)O)C
• InChI: InChI=1S/C12H17NO4/c1-4-17-12(16)10-7-8(2)13(9(10)3)6-5-11(14)15/h7H,4-6H2,1-3H3,(H,14,15)
• InChIKey: ZMEURRCNVLHWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]propanoic acid
• Synonyms: 3-[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl] propanoic acid

Database IDs

• MDL Number: MFCD09871352
• PubChem SID: 160998623
• PubChem CID: 25219661

CALCULATED PROPERTIES

• Acid pKa: 4.119631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35618818
• LogD (pH = 7.4): -1.3352865
• Log P: 1.7512096
• Molar Refractivity: 63.5708 cm^3
• Polarizability: 23.92631 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false