methyl 1-benzylazetidine-2-carboxylate

• ChemBase ID: 293440
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: COC(=O)C1CCN1Cc1ccccc1
• Canonical SMILES: COC(=O)C1CCN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: CTFFWKWHYDAMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylazetidine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzylazetidine-2-carboxylate
• Synonyms: Methyl 1-benzylazetidine-2-carboxylate

Database IDs

• CAS Number: 18085-37-5
• MDL Number: MFCD06657098
• PubChem SID: 180678971
• PubChem CID: 4385248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7606097
• LogD (pH = 7.4): 1.6044005
• Log P: 1.638911
• Molar Refractivity: 58.0961 cm^3
• Polarizability: 22.935543 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%