3,5-dimethyl-4-[(propan-2-yloxy)carbonyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 242201
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(C)[nH]c(c1C)C(=O)O)C
• InChI: InChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14)
• InChIKey: BUDAPQLSIBPJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[(propan-2-yloxy)carbonyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(isopropoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(isopropoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06371358
• PubChem SID: 164298111
• PubChem CID: 2456577

CALCULATED PROPERTIES

• Acid pKa: 3.4733357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10326373
• LogD (pH = 7.4): -1.2625915
• Log P: 2.1205566
• Molar Refractivity: 59.3341 cm^3
• Polarizability: 22.081087 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%