1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 256040
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-7-9(6-12-17-7)10(14)13-4-2-8(3-5-13)11(15)16/h6,8H,2-5H2,1H3,(H,15,16)
• InChIKey: XDQUCSOBVMOHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-methylisoxazol-4-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09042757
• PubChem SID: 164311950
• PubChem CID: 16770472

CALCULATED PROPERTIES

• Acid pKa: 4.0752106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5289937
• LogD (pH = 7.4): -3.2059183
• Log P: -0.09154439
• Molar Refractivity: 59.9034 cm^3
• Polarizability: 21.919092 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.012

Product Information

• Purity: 95%