2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}acetic acid

• ChemBase ID: 37869
• Molecular Formular: C12H18N2O5S
• Molecular Mass: 302.34672
• Monoisotopic Mass: 302.09364269
• SMILES: o1c(c(c(n1)C)S(=O)(=O)N1CCC(CC1)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C12H18N2O5S/c1-8-12(9(2)19-13-8)20(17,18)14-5-3-10(4-6-14)7-11(15)16/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: HNVZZVGKJUDKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}acetic acid
• IUPAC Traditional name: [1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]acetic acid
• Synonyms: {1-[(3,5-Dimethylisoxazol-4-yl)sulfonyl]piperidin-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11585622
• PubChem SID: 161001176
• PubChem CID: 25220750

CALCULATED PROPERTIES

• Acid pKa: 3.6293812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8834751
• LogD (pH = 7.4): -3.3488486
• Log P: -0.016182262
• Molar Refractivity: 72.1495 cm^3
• Polarizability: 28.00014 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false