benzyl 3-(hydroxymethyl)azetidine-1-carboxylate

• ChemBase ID: 796748
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(CN(C1)C(=O)OCc1ccccc1)CO
• Canonical SMILES: OCC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO3/c14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
• InChIKey: BUUQZVRTLWYKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(hydroxymethyl)azetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(hydroxymethyl)azetidine-1-carboxylate
• Synonyms: Benzyl 3-(hydroxyMethyl)azetidine-1-carboxylate

Database IDs

• CAS Number: 618446-42-7

CALCULATED PROPERTIES

• Acid pKa: 15.389356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95298696
• LogD (pH = 7.4): 0.95298696
• Log P: 0.95298696
• Molar Refractivity: 59.3762 cm^3
• Polarizability: 23.177343 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%