azetidin-3-yl benzoate

• ChemBase ID: 45876
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(OC1CNC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1CNC1
• InChI: InChI=1S/C10H11NO2/c12-10(13-9-6-11-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
• InChIKey: FEMYWVLACJWVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl benzoate
• IUPAC Traditional name: azetidin-3-yl benzoate
• Synonyms: 3-Azetidinyl benzoate

Database IDs

• MDL Number: MFCD13559843
• PubChem SID: 162050639
• PubChem CID: 53409709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2115808
• LogD (pH = 7.4): 0.49473977
• Log P: 1.5005615
• Molar Refractivity: 48.5089 cm^3
• Polarizability: 19.22642 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false