5-{[(tert-butoxy)carbonyl]amino}cyclohexa-1,3-diene-1-carboxylic acid

• ChemBase ID: 38473
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: C1=CC=C(CC1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1C=CC=C(C1)C(=O)O
• InChI: InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: RZUNIWMPWYOJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}cyclohexa-1,3-diene-1-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]cyclohexa-1,3-diene-1-carboxylic acid
• Synonyms: Boc-5-amino-1,3-cyclohexadiene-1-carboxylic acid

Database IDs

• MDL Number: MFCD02682421
• PubChem SID: 161001780
• PubChem CID: 46737262

CALCULATED PROPERTIES

• Acid pKa: 4.546046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5344393
• LogD (pH = 7.4): -1.2383548
• Log P: 1.533027
• Molar Refractivity: 63.8844 cm^3
• Polarizability: 24.08527 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false