4-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase ID: 60592
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C1N(CC1Oc1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C1)Oc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-8-12(9-16)20-11-6-4-10(5-7-11)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• InChIKey: BWILLSLXSIKGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC Traditional name: 4-{[1-(tert-butoxycarbonyl)azetidin-3-yl]oxy}benzoic acid
• Synonyms: 4-{[1-(tert-Butoxycarbonyl)azetidin-3-yl]-oxy}benzoic acid

Database IDs

• MDL Number: MFCD18089675
• PubChem SID: 162026333
• PubChem CID: 56760826

CALCULATED PROPERTIES

• Acid pKa: 4.354606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.106573
• LogD (pH = 7.4): -0.64238465
• Log P: 2.2801893
• Molar Refractivity: 75.1981 cm^3
• Polarizability: 29.299603 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false