1-[4-cyano-2-(thiophen-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxylic acid

• ChemBase ID: 114755
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: c1(c(nc(o1)c1sccc1)C#N)N1CCC(C(=O)O)CC1
• Canonical SMILES: N#Cc1nc(oc1N1CCC(CC1)C(=O)O)c1cccs1
• InChI: InChI=1S/C14H13N3O3S/c15-8-10-13(17-5-3-9(4-6-17)14(18)19)20-12(16-10)11-2-1-7-21-11/h1-2,7,9H,3-6H2,(H,18,19)
• InChIKey: KVJZBOJZKPJGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-cyano-2-(thiophen-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-cyano-2-(thiophen-2-yl)-1,3-oxazol-5-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-Cyano-2-(2-thienyl)-1,3-oxazol-5-yl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11518871
• PubChem SID: 162099673
• PubChem CID: 30545016

CALCULATED PROPERTIES

• Acid pKa: 3.5376985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27404395
• LogD (pH = 7.4): -1.1343331
• Log P: 2.2294476
• Molar Refractivity: 86.1723 cm^3
• Polarizability: 29.163363 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.752

Product Information

• Purity: 90+%