1-[(benzyloxy)carbonyl]azetidine-3-carboxylic acid

• ChemBase ID: 54951
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1C(CN1C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CC(C1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
• InChIKey: PVJPBKZGIUAESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]azetidine-3-carboxylic acid
• Synonyms: 1-[(benzyloxy)carbonyl]azetidine-3-carboxylic acid; N-Cbz-Azetidine-3-carboxylic acid; 1-Cbz-Azetidine-3-carboxylic acid

Database IDs

• CAS Number: 97628-92-7
• MDL Number: MFCD09027504
• PubChem SID: 162059714
• PubChem CID: 10988214

CALCULATED PROPERTIES

• Acid pKa: 3.9460268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3047484
• LogD (pH = 7.4): -1.9325885
• Log P: 1.2566162
• Molar Refractivity: 59.3674 cm^3
• Polarizability: 23.117643 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.912

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%