ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate

• ChemBase ID: 65358
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1/C(=C\C(=O)OCC)/CN1C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/1\CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-2-23-19(22)13-16-14-21(15-16)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,20H,2,14-15H2,1H3
• InChIKey: MMUAPMICLHEYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[1-(diphenylmethyl)azetidin-3-ylidene]acetate
• Synonyms: Ethyl 2-(1-benzhydrylazetidin-3-ylidene) acetate

Database IDs

• CAS Number: 158602-32-5
• MDL Number: MFCD11227131
• PubChem SID: 162031097
• PubChem CID: 53428664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4587638
• LogD (pH = 7.4): 4.056735
• Log P: 4.0734735
• Molar Refractivity: 92.6749 cm^3
• Polarizability: 35.999176 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%