1-[(tert-butoxy)carbonyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 813632
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: n1(c(ccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)c1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: NRUKTXCMKFFMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(TERT-BUTOXYCARBONYL)-1H-PYRROLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 117657-40-6

CALCULATED PROPERTIES

• Acid pKa: 3.3681266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49424666
• LogD (pH = 7.4): -1.7869798
• Log P: 1.6237738
• Molar Refractivity: 52.65 cm^3
• Polarizability: 20.395737 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%