methyl 2-(azetidin-3-yloxy)benzoate

• ChemBase ID: 45952
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(C(=O)OC)c(OC2CNC2)cccc1
• Canonical SMILES: COC(=O)c1ccccc1OC1CNC1
• InChI: InChI=1S/C11H13NO3/c1-14-11(13)9-4-2-3-5-10(9)15-8-6-12-7-8/h2-5,8,12H,6-7H2,1H3
• InChIKey: KSWYRQHRHXSXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azetidin-3-yloxy)benzoate
• IUPAC Traditional name: methyl 2-(azetidin-3-yloxy)benzoate
• Synonyms: Methyl 2-(3-azetidinyloxy)benzoate

Database IDs

• MDL Number: MFCD13559905
• PubChem SID: 162050715
• PubChem CID: 53410585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4641932
• LogD (pH = 7.4): 0.20800368
• Log P: 1.3428903
• Molar Refractivity: 54.9721 cm^3
• Polarizability: 21.75612 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false