methyl 1-(diphenylmethyl)azetidine-3-carboxylate

• ChemBase ID: 78416
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: N1(C(c2ccccc2)c2ccccc2)CC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19NO2/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
• InChIKey: CNJNDJUSCWVDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(diphenylmethyl)azetidine-3-carboxylate
• IUPAC Traditional name: methyl 1-(diphenylmethyl)azetidine-3-carboxylate
• Synonyms: Methyl 1-benzhydrylazetidine-3-carboxylate; Methyl 1-benzhydrylazetane-3-carboxylate; Methyl 1-(diphenylmethyl)azetidine-3-carboxylate

Database IDs

• CAS Number: 53871-06-0
• PubChem SID: 162043183
• PubChem CID: 2759842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2665752
• LogD (pH = 7.4): 2.936345
• Log P: 3.340565
• Molar Refractivity: 82.5245 cm^3
• Polarizability: 32.54416 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%