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36127-17-0 molecular structure
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methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 68744
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
C12C(C(=O)CC(CC1)N2C)C(=O)OC
Canonical SMILES:
COC(=O)C1C(=O)CC2N(C1CC2)C
InChI:
InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3
InChIKey:
WXEMSGQRTGSYOG-UHFFFAOYSA-N

Cite this record

CBID:68744 http://www.chembase.cn/molecule-68744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
2-Carbomethoxy-3-tropinone
Methyl 8-Methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number
36127-17-0
MDL Number
MFCD03426159
PubChem SID
162034474
PubChem CID
251911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 251911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.964635  H Acceptors
H Donor LogD (pH = 5.5) -1.9274316 
LogD (pH = 7.4) -0.16318241  Log P 0.5790373 
Molar Refractivity 50.4057 cm3 Polarizability 20.092665 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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