3-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]propanoic acid

• ChemBase ID: 35197
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(c(n(c(c1)c1ccccc1)CCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccccc1
• InChI: InChI=1S/C17H19NO4/c1-3-22-17(21)14-11-15(13-7-5-4-6-8-13)18(12(14)2)10-9-16(19)20/h4-8,11H,3,9-10H2,1-2H3,(H,19,20)
• InChIKey: DRQOUNYZSAKEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)-2-methyl-5-phenylpyrrol-1-yl]propanoic acid
• Synonyms: 3-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD03834505
• PubChem SID: 160998504
• PubChem CID: 4201984

CALCULATED PROPERTIES

• Acid pKa: 4.286713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.881885
• LogD (pH = 7.4): 0.14624771
• Log P: 3.1188748
• Molar Refractivity: 83.4348 cm^3
• Polarizability: 33.034954 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false