1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate

• ChemBase ID: 293761
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: O=C(OC1CN(C(c2ccccc2)c2ccccc2)C1)CC#N
• Canonical SMILES: N#CCC(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c20-12-11-18(22)23-17-13-21(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19H,11,13-14H2
• InChIKey: KSZGPBFUBSHVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-yl 2-cyanoacetate
• Synonyms: 1-Benzhydrylazetidin-3-yl 2-cyanoacetate

Database IDs

• CAS Number: 116574-14-2
• PubChem SID: 180679292
• PubChem CID: 9972435

CALCULATED PROPERTIES

• Acid pKa: 8.981321
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.556636
• LogD (pH = 7.4): 3.2536886
• Log P: 3.2883255
• Molar Refractivity: 87.3519 cm^3
• Polarizability: 34.21356 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%