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34286-16-3 molecular structure
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ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

ChemBase ID: 54770
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
C1CN2C(C(=O)C1CC2)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1N2CCC(C1=O)CC2
InChI:
InChI=1S/C10H15NO3/c1-2-14-10(13)8-9(12)7-3-5-11(8)6-4-7/h7-8H,2-6H2,1H3
InChIKey:
ZJSQPPLVZFFPOW-UHFFFAOYSA-N

Cite this record

CBID:54770 http://www.chembase.cn/molecule-54770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
IUPAC Traditional name
ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
Synonyms
Ethyl 3-oxoquinuclidine-2-carboxylate
CAS Number
34286-16-3
MDL Number
MFCD00052371
PubChem SID
162059533
PubChem CID
417650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059702 external link Add to cart Please log in.
Data Source Data ID
PubChem 417650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.4137  H Acceptors
H Donor LogD (pH = 5.5) 1.0191355 
LogD (pH = 7.4) 1.0240822  Log P 0.7912547 
Molar Refractivity 50.8598 cm3 Polarizability 20.092665 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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