azetidin-3-yl 4-methoxybenzoate

• ChemBase ID: 45737
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(OC1CNC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)OC1CNC1
• InChI: InChI=1S/C11H13NO3/c1-14-9-4-2-8(3-5-9)11(13)15-10-6-12-7-10/h2-5,10,12H,6-7H2,1H3
• InChIKey: ATJHAYWYNJJBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 4-methoxybenzoate
• IUPAC Traditional name: azetidin-3-yl 4-methoxybenzoate
• Synonyms: 3-Azetidinyl 4-methoxybenzoate

Database IDs

• MDL Number: MFCD13559756
• PubChem SID: 162050500
• PubChem CID: 53409707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.369252
• LogD (pH = 7.4): 0.3370685
• Log P: 1.3428903
• Molar Refractivity: 54.9721 cm^3
• Polarizability: 21.753742 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