azetidin-3-yl 2-phenylacetate

• ChemBase ID: 45696
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=O)(OC1CNC1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)OC1CNC1
• InChI: InChI=1S/C11H13NO2/c13-11(14-10-7-12-8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
• InChIKey: WMXQZZAXUAHASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 2-phenylacetate
• IUPAC Traditional name: azetidin-3-yl 2-phenylacetate
• Synonyms: 3-Azetidinyl 2-phenylacetate

Database IDs

• MDL Number: MFCD13559731
• PubChem SID: 162050459
• PubChem CID: 53409702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4321426
• LogD (pH = 7.4): 0.27397832
• Log P: 1.2807269
• Molar Refractivity: 52.5603 cm^3
• Polarizability: 21.094175 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false