methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate

• ChemBase ID: 159014
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1C(N(C(CC1C(=O)OC)(C)C)OC(=O)C)(C)C
• Canonical SMILES: COC(=O)C1CC(C)(C)N(C(C1)(C)C)OC(=O)C
• InChI: InChI=1S/C13H23NO4/c1-9(15)18-14-12(2,3)7-10(11(16)17-6)8-13(14,4)5/h10H,7-8H2,1-6H3
• InChIKey: CEOYQDAGXCYAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate
• Synonyms: 1-(Acetyloxy)-2,2,6,6-tetramethyl-4-piperidinecarboxylic Acid Methyl Ester; AMCPe; 1-Acetoxy-4-methoxycarbonyl-2,2,6,6-tetramethylpiperidine

Database IDs

• CAS Number: 439858-37-4
• PubChem SID: 162253149
• PubChem CID: 3515264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1805667
• LogD (pH = 7.4): 1.1814634
• Log P: 1.1814748
• Molar Refractivity: 66.8745 cm^3
• Polarizability: 27.031889 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Crystalline Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A166350

An acyl-protected hydroxylamine used as a spin label generator for EPR brain imaging.

REFERENCES

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