5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid

• ChemBase ID: 60071
• Molecular Formular: C17H19FN2O4
• Molecular Mass: 334.3421632
• Monoisotopic Mass: 334.13288532
• SMILES: n1c(c2c(o1)cc(cc2)F)C1CCN(C(=O)CCCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCC(CC1)c1noc2c1ccc(c2)F
• InChI: InChI=1S/C17H19FN2O4/c18-12-4-5-13-14(10-12)24-19-17(13)11-6-8-20(9-7-11)15(21)2-1-3-16(22)23/h4-5,10-11H,1-3,6-9H2,(H,22,23)
• InChIKey: WNIJWPIOKKTCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
• IUPAC Traditional name: 5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
• Synonyms: 5-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)-5-oxopentanoic acid; 5-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD13176457
• PubChem SID: 162025812
• PubChem CID: 45495525

CALCULATED PROPERTIES

• Acid pKa: 4.277811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36832765
• LogD (pH = 7.4): -1.3653613
• Log P: 1.6136928
• Molar Refractivity: 84.1274 cm^3
• Polarizability: 32.96788 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false