azetidin-3-yl acetate

• ChemBase ID: 45558
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N1CC(OC(=O)C)C1
• Canonical SMILES: CC(=O)OC1CNC1
• InChI: InChI=1S/C5H9NO2/c1-4(7)8-5-2-6-3-5/h5-6H,2-3H2,1H3
• InChIKey: FKSYYQMXMYAMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559630
• PubChem SID: 162050321
• PubChem CID: 21963953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2665048
• LogD (pH = 7.4): -1.5603899
• Log P: -0.55361295
• Molar Refractivity: 27.8384 cm^3
• Polarizability: 11.534429 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false