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

• ChemBase ID: 62717
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1(CN(C(=O)OC(C)(C)C)C1)(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CN(C1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-16(11-17,13(18)19)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
• InChIKey: WVDRQKQXRDXTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606052
• PubChem SID: 162028456
• PubChem CID: 66509357

CALCULATED PROPERTIES

• Acid pKa: 4.391951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5814749
• LogD (pH = 7.4): -0.17370473
• Log P: 2.7204897
• Molar Refractivity: 77.7574 cm^3
• Polarizability: 30.449203 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false