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158154-63-3 molecular structure
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ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate

ChemBase ID: 287825
Molecular Formular: C9H14N2O3
Molecular Mass: 198.21906
Monoisotopic Mass: 198.10044232
SMILES and InChIs

SMILES:
O=C(c1noc(C(C)(C)C)n1)OCC
Canonical SMILES:
CCOC(=O)c1noc(n1)C(C)(C)C
InChI:
InChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-8(14-11-6)9(2,3)4/h5H2,1-4H3
InChIKey:
GFVSTGOEPQIEAQ-UHFFFAOYSA-N

Cite this record

CBID:287825 http://www.chembase.cn/molecule-287825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
IUPAC Traditional name
ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
Synonyms
Ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
CAS Number
158154-63-3
MDL Number
MFCD11975623
PubChem SID
180673356
PubChem CID
15767524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162498 Please log in.
Data Source Data ID
PubChem 15767524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.480824  LogD (pH = 7.4) 2.480824 
Log P 2.480824  Molar Refractivity 51.252 cm3
Polarizability 19.097507 Å3 Polar Surface Area 65.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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