benzyl 3-aminoazetidine-1-carboxylate

• ChemBase ID: 63231
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)OCc2ccccc2)CC(N)C1
• Canonical SMILES: NC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2
• InChIKey: BSYBBTZXKIYFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminoazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-aminoazetidine-1-carboxylate
• Synonyms: 1-Azetidinecarboxylic acid, 3 -amino-, phenylmethyl ester

Database IDs

• CAS Number: 112257-20-2
• MDL Number: MFCD07772068
• PubChem SID: 162028970
• PubChem CID: 16244612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.980226
• LogD (pH = 7.4): -0.52036923
• Log P: 0.85208637
• Molar Refractivity: 56.1465 cm^3
• Polarizability: 22.230495 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%