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

• ChemBase ID: 273437
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)OC(C)(C)C)C(CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: JWJVSDZKYYXDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)azetidine-2-carboxylic acid
• Synonyms: 1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid; N-Boc-Azetidine-2-carboxylic acid

Database IDs

• CAS Number: 159749-28-7
• MDL Number: MFCD01861756
• PubChem SID: 164329347
• PubChem CID: 3623886

CALCULATED PROPERTIES

• Acid pKa: 3.8953104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9415267
• LogD (pH = 7.4): -2.5473187
• Log P: 0.66868895
• Molar Refractivity: 48.4148 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%; 95+%