1-[(tert-butoxy)carbonyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 797911
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1(CC1)(C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H14O4/c1-8(2,3)13-7(12)9(4-5-9)6(10)11/h4-5H2,1-3H3,(H,10,11)
• InChIKey: FSQXAHDYGFYONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 88950-64-5

CALCULATED PROPERTIES

• Acid pKa: 4.1153193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.104880035
• LogD (pH = 7.4): -1.5852356
• Log P: 1.5040112
• Molar Refractivity: 44.8358 cm^3
• Polarizability: 17.947084 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%