3-[(tert-butoxy)carbonyl]azetidine-1-carboxylic acid

• ChemBase ID: 800893
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1(CN(C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CN(C1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-7(11)6-4-10(5-6)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: IJXJMFXRQRTIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]azetidine-1-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)azetidine-1-carboxylic acid
• Synonyms: Azetidine-1,3-dicarboxylic acid mono-tert-butyl ester

Database IDs

• CAS Number: 142253-55-2

CALCULATED PROPERTIES

• Acid pKa: 3.9795628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94301
• LogD (pH = 7.4): -2.5845718
• Log P: 0.58610284
• Molar Refractivity: 48.5604 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%