1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid

• ChemBase ID: 123070
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1(c(oc(n1)C)N1CCC(C(=O)O)CC1)C#N
• Canonical SMILES: N#Cc1nc(oc1N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C11H13N3O3/c1-7-13-9(6-12)10(17-7)14-4-2-8(3-5-14)11(15)16/h8H,2-5H2,1H3,(H,15,16)
• InChIKey: SDPFWQCYDIGLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-cyano-2-methyloxazol-5-yl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162217423
• PubChem CID: 28284484

CALCULATED PROPERTIES

• Acid pKa: 3.4675353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4722698
• LogD (pH = 7.4): -2.8342354
• Log P: 0.550594
• Molar Refractivity: 58.6215 cm^3
• Polarizability: 22.017174 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true