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439858-40-9 molecular structure
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[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 and InChIs

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

Cite this record

CBID:158975 http://www.chembase.cn/molecule-158975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
439858-40-9
PubChem SID
162253110
PubChem CID
4573879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4573879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75342876  LogD (pH = 7.4) 0.7539315 
Log P 0.75393796  Molar Refractivity 72.3728 cm3
Polarizability 29.718624 Å3 Polar Surface Area 82.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A164125 external link
An acyl-protected hydroxylamine used as a spin label generator for EPR brain imaging.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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