benzyl 4-(azetidin-3-yloxy)benzoate

• ChemBase ID: 46086
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=O)(c1ccc(OC2CNC2)cc1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CNC1)OCc1ccccc1
• InChI: InChI=1S/C17H17NO3/c19-17(20-12-13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-16-10-18-11-16/h1-9,16,18H,10-12H2
• InChIKey: AAASNVACDOXBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(azetidin-3-yloxy)benzoate
• IUPAC Traditional name: benzyl 4-(azetidin-3-yloxy)benzoate
• Synonyms: Benzyl 4-(3-azetidinyloxy)benzoate

Database IDs

• MDL Number: MFCD13559982
• PubChem SID: 162050849
• PubChem CID: 56829608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23755996
• LogD (pH = 7.4): 1.8987958
• Log P: 3.0673633
• Molar Refractivity: 79.5847 cm^3
• Polarizability: 31.334152 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false