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

• ChemBase ID: 59786
• Molecular Formular: C16H17FN2O4
• Molecular Mass: 320.3155832
• Monoisotopic Mass: 320.11723525
• SMILES: n1c(c2c(o1)cc(cc2)F)C1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCC(CC1)c1noc2c1ccc(c2)F
• InChI: InChI=1S/C16H17FN2O4/c17-11-1-2-12-13(9-11)23-18-16(12)10-5-7-19(8-6-10)14(20)3-4-15(21)22/h1-2,9-10H,3-8H2,(H,21,22)
• InChIKey: MYOCZUKWKLGQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10007609
• PubChem SID: 162064549
• PubChem CID: 24279045

CALCULATED PROPERTIES

• Acid pKa: 4.1917133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15741536
• LogD (pH = 7.4): -1.8699594
• Log P: 1.1691241
• Molar Refractivity: 79.5264 cm^3
• Polarizability: 31.139904 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false