methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

• ChemBase ID: 170325
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1C(N(C(CC1C(=O)OC)(C)C)O)(C)C
• Canonical SMILES: COC(=O)C1CC(C)(C)N(C(C1)(C)C)O
• InChI: InChI=1S/C11H21NO3/c1-10(2)6-8(9(13)15-5)7-11(3,4)12(10)14/h8,14H,6-7H2,1-5H3
• InChIKey: MMMJKCJKQUNPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
• Synonyms: 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinecarboxylic Acid Methyl Ester; 1-Hydroxy-4-carboxyl-2,2,6,6-tetramethylpiperidine, Methyl Ester

Database IDs

• CAS Number: 439858-36-3
• PubChem SID: 164226235
• PubChem CID: 3367709

CALCULATED PROPERTIES

• Acid pKa: 14.742387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0381892
• LogD (pH = 7.4): 1.0385768
• Log P: 1.0385818
• Molar Refractivity: 57.723 cm^3
• Polarizability: 23.185743 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

DETAILS

Toronto Research Chemicals - H885000

A spin label.

REFERENCES

• Yordanov, A.T., et al.: J. Med. Chem., 45, 2283 (2002)