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

• ChemBase ID: 255468
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1(c(nc(o1)c1occc1)C#N)N1CCC(C(=O)O)CC1
• Canonical SMILES: N#Cc1nc(oc1N1CCC(CC1)C(=O)O)c1ccco1
• InChI: InChI=1S/C14H13N3O4/c15-8-10-13(17-5-3-9(4-6-17)14(18)19)21-12(16-10)11-2-1-7-20-11/h1-2,7,9H,3-6H2,(H,18,19)
• InChIKey: HSVVSOCEWJGOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971590
• PubChem SID: 164311378
• PubChem CID: 25672021

CALCULATED PROPERTIES

• Acid pKa: 3.4760711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5021213
• LogD (pH = 7.4): -1.8698484
• Log P: 1.5125461
• Molar Refractivity: 81.6733 cm^3
• Polarizability: 27.384186 Å^3
• Polar Surface Area: 103.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.525

Product Information

• Purity: 95%