1-[(tert-butoxy)carbonyl]-4-cyclohexylpiperidine-4-carboxylic acid

• ChemBase ID: 165217
• Molecular Formular: C17H29NO4
• Molecular Mass: 311.41646
• Monoisotopic Mass: 311.20965841
• SMILES: C1N(CCC(C1)(C1CCCCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)C1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C17H29NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h13H,4-12H2,1-3H3,(H,19,20)
• InChIKey: JGHJZAWKPOYZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-cyclohexylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-cyclohexylpiperidine-4-carboxylic acid
• Synonyms: 4-Cyclohexyl-1,4-piperidinedicarboxylic Acid 1-(1,1-Dimethylethyl) Ester; Boc-4-cyclohexyl-piperidine-4-carboxylic Acid; 4-Cyclohexyl-1,4-piperidinedicarboxylic Acid tert-Butyl Ester; 1-(tert-Butoxycarbonyl)-4-cyclohexylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 273378-16-8
• PubChem SID: 162259350
• PubChem CID: 17040118

CALCULATED PROPERTIES

• Acid pKa: 4.6072035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3769038
• LogD (pH = 7.4): 0.60063213
• Log P: 3.3210075
• Molar Refractivity: 83.7218 cm^3
• Polarizability: 33.024734 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C988100

A piperidine derivative as melanocortin 4 receptor agonists and their pharmaceutical compositions for treatment of obesity, excessive appetite, sexual dysfunction, and infertility.

REFERENCES

• Albert, J., et al.: J. Med. Chem., 45, 3972 ( 2002), Herpin, T., et al.: J. Med. Chem., 46, 1123 (2003)