methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

• ChemBase ID: 159015
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(CC(N(C1(C)C)OC(=O)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(N(C1(C)C)OC(=O)C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8(14)17-13-11(2,3)7-9(10(15)16-6)12(13,4)5/h9H,7H2,1-6H3
• InChIKey: KSWKLBFXRCFELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• Synonyms: 1-(Acetyloxy)-2,2,5,5-tetramethyl-3-pyrrolidinecarboxylic Acid Methyl Ester; AMCPy; 1-Acetoxy-3-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine

Database IDs

• CAS Number: 439858-38-5
• PubChem SID: 162253150
• PubChem CID: 3303496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8918628
• LogD (pH = 7.4): 0.89280164
• Log P: 0.8928136
• Molar Refractivity: 62.1195 cm^3
• Polarizability: 25.19917 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Oil

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A166380

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)