ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 178468
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: C1(CC(NC(C1)(C)C)(C)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1CC(C)(C)NC(C1)(C)C.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-6-15-10(14)9-7-11(2,3)13-12(4,5)8-9;/h9,13H,6-8H2,1-5H3;1H
• InChIKey: OHVFDPJAYRBUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride
• Synonyms: 2,2,6,6-Tetramethyl-4-piperidinecarboxylic Acid Ethyl Ester Hydrochloride; 2,2,6,6-Tetramethylpiperidine-4-carboxylic Acid Ethyl Ester Hydrochloride Salt

Database IDs

• CAS Number: 54996-05-3
• PubChem SID: 164234378
• PubChem CID: 71752489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4422754
• LogD (pH = 7.4): -0.7475038
• Log P: 1.7772375
• Molar Refractivity: 60.707 cm^3
• Polarizability: 24.392563 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T304260

2,2,6,6-Tetramethylpiperidine-4-carboxylic acid ethyl ester is used in the synthesis of 2,2,6,6-tetramethyl quinuclidines.

REFERENCES

• Levkoeva, E.I., et al.: Khimiko-Farmatsevticheskii Zhurnal , 9, 17 (1975)