methyl 4-[(azetidin-3-yloxy)methyl]benzoate

• ChemBase ID: 46092
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1ccc(COC2CNC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)COC1CNC1
• InChI: InChI=1S/C12H15NO3/c1-15-12(14)10-4-2-9(3-5-10)8-16-11-6-13-7-11/h2-5,11,13H,6-8H2,1H3
• InChIKey: CFIPGESXPWENGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11874424
• PubChem SID: 162050855
• PubChem CID: 53410622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5782995
• LogD (pH = 7.4): -0.0053247977
• Log P: 1.3763382
• Molar Refractivity: 60.076 cm^3
• Polarizability: 23.601515 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false