1-tert-butyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 309562
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C9H13NO2/c1-9(2,3)10-5-4-7(6-10)8(11)12/h4-6H,1-3H3,(H,11,12)
• InChIKey: KGTRRTBGDRLPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-tert-butylpyrrole-3-carboxylic acid
• Synonyms: 1-tert-butyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18447665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06280775
• LogD (pH = 7.4): -1.3653599
• Log P: 1.9883486
• Molar Refractivity: 46.7753 cm^3
• Polarizability: 17.659885 Å^3
• Polar Surface Area: 42.23 Å^2