methyl 4-(azetidin-3-yloxy)benzoate

• ChemBase ID: 46055
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1ccc(OC2CNC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OC1CNC1
• InChI: InChI=1S/C11H13NO3/c1-14-11(13)8-2-4-9(5-3-8)15-10-6-12-7-10/h2-5,10,12H,6-7H2,1H3
• InChIKey: JTHDHLXXKXNEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(azetidin-3-yloxy)benzoate
• IUPAC Traditional name: methyl 4-(azetidin-3-yloxy)benzoate
• Synonyms: Methyl 4-(3-azetidinyloxy)benzoate

Database IDs

• MDL Number: MFCD13559960
• PubChem SID: 162050818
• PubChem CID: 53410616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4870596
• LogD (pH = 7.4): 0.17410162
• Log P: 1.3428903
• Molar Refractivity: 54.9721 cm^3
• Polarizability: 21.753391 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