benzyl N-(azetidin-3-yl)carbamate

• ChemBase ID: 63233
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(NC1CNC1)OCc1ccccc1
• Canonical SMILES: O=C(NC1CNC1)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O2/c14-11(13-10-6-12-7-10)15-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)
• InChIKey: UWOOBFRZDNDUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(azetidin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(azetidin-3-yl)carbamate
• Synonyms: Carbamic acid, N-3-azetidinyl-, phenylmethyl ester; 3-Aminoazetidine, 3-CBZ protected

Database IDs

• CAS Number: 914348-04-2
• MDL Number: MFCD07368913
• PubChem SID: 162028972
• PubChem CID: 17750122

CALCULATED PROPERTIES

• Acid pKa: 14.308483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0278862
• LogD (pH = 7.4): -0.6500888
• Log P: 1.0609907
• Molar Refractivity: 56.0244 cm^3
• Polarizability: 22.230495 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%