[1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carbonyloxy]methyl acetate

• ChemBase ID: 158975
• Molecular Formular: C14H23NO6
• Molecular Mass: 301.33552
• Monoisotopic Mass: 301.15253746
• SMILES: C1C(N(C(C1C(=O)OCOC(=O)C)(C)C)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)OCOC(=O)C1CC(N(C1(C)C)OC(=O)C)(C)C
• InChI: InChI=1S/C14H23NO6/c1-9(16)19-8-20-12(18)11-7-13(3,4)15(14(11,5)6)21-10(2)17/h11H,7-8H2,1-6H3
• InChIKey: JWXPRPIQBHMWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carbonyloxy]methyl acetate
• IUPAC Traditional name: [1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carbonyloxy]methyl acetate
• Synonyms: 1-(Acetyloxy)-2,2,5,5-tetramethyl-3-pyrrolidinecarboxylic Acid (Acetyloxy)methyl Ester; DACPy; 1-Acetoxy-3-(acetoxymethoxy)carbonyl-2,2,5,5-tetramethylpyrrolidine

Database IDs

• CAS Number: 439858-40-9
• PubChem SID: 162253110
• PubChem CID: 4573879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75342876
• LogD (pH = 7.4): 0.7539315
• Log P: 0.75393796
• Molar Refractivity: 72.3728 cm^3
• Polarizability: 29.718624 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Oil

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A164125

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)