1-(2-methoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 262404
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(n(c(c1)C)CC(=O)OC)C)C(=O)O
• Canonical SMILES: COC(=O)Cn1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C10H13NO4/c1-6-4-8(10(13)14)7(2)11(6)5-9(12)15-3/h4H,5H2,1-3H3,(H,13,14)
• InChIKey: QJIYOYUXMXLGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxy-2-oxoethyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-methoxy-2-oxoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09731734
• PubChem SID: 164318314
• PubChem CID: 16784991

CALCULATED PROPERTIES

• Acid pKa: 3.3902395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1395155
• LogD (pH = 7.4): -2.4479733
• Log P: 0.95738894
• Molar Refractivity: 54.1228 cm^3
• Polarizability: 20.274055 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%