4-[3-(2-{[(tert-butoxy)carbonyl](methyl)amino}ethyl)-1,2,4-oxadiazol-5-yl]benzoic acid

• ChemBase ID: 37858
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1oc(nc1CCN(C)C(=O)OC(C)(C)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C17H21N3O5/c1-17(2,3)24-16(23)20(4)10-9-13-18-14(25-19-13)11-5-7-12(8-6-11)15(21)22/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: CJTULGWMMDHLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-{[(tert-butoxy)carbonyl](methyl)amino}ethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
• IUPAC Traditional name: 4-(3-{2-[(tert-butoxycarbonyl)(methyl)amino]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 4-(3-{2-[(tert-Butoxycarbonyl)(methyl)amino]-ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• MDL Number: MFCD12028376
• PubChem SID: 161001165
• PubChem CID: 25220746

CALCULATED PROPERTIES

• Acid pKa: 3.6828864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0293952
• LogD (pH = 7.4): -0.5026972
• Log P: 2.8458269
• Molar Refractivity: 101.4851 cm^3
• Polarizability: 34.746544 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false