benzyl N-(azetidin-3-ylmethyl)carbamate

• ChemBase ID: 79012
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1CC(C1)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCC1CNC1)OCc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(14-8-11-6-13-7-11)16-9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,14,15)
• InChIKey: RNPDRAJKEJXSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(azetidin-3-ylmethyl)carbamate
• IUPAC Traditional name: benzyl N-(azetidin-3-ylmethyl)carbamate
• Synonyms: 3-(Aminomethyl)azetidine, 3-CBZ protected

Database IDs

• MDL Number: MFCD07772069
• PubChem SID: 162043775
• PubChem CID: 44118830

CALCULATED PROPERTIES

• Acid pKa: 15.463674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1760333
• LogD (pH = 7.4): -1.705388
• Log P: 1.0550095
• Molar Refractivity: 60.9116 cm^3
• Polarizability: 24.070395 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant