2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 119132
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c(cn1C)C)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1n(C)cc(c1C(=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-5-4-10(2)6(3-7(11)12)8(5)9(13)14/h4H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: FASPXTNRUAOAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-(carboxymethyl)-1,4-dimethylpyrrole-3-carboxylic acid
• Synonyms: 2-(carboxymethyl)-1,4-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• PubChem SID: 162107328
• PubChem CID: 118465

CALCULATED PROPERTIES

• Acid pKa: 3.2290893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3722172
• LogD (pH = 7.4): -5.3387065
• Log P: 1.0055597
• Molar Refractivity: 49.196 cm^3
• Polarizability: 18.21424 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true