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439858-37-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:159014 http://www.chembase.cn/molecule-159014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
439858-37-4
PubChem SID
162253149
PubChem CID
3515264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3515264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1805667  LogD (pH = 7.4) 1.1814634 
Log P 1.1814748  Molar Refractivity 66.8745 cm3
Polarizability 27.031889 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A166350 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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