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902837-24-5 molecular structure
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tert-butyl 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

ChemBase ID: 297668
Molecular Formular: C15H25N3O3
Molecular Mass: 295.3773
Monoisotopic Mass: 295.18959168
SMILES and InChIs

SMILES:
CC(C)c1nc(on1)C1CCCN(C1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC(C1)c1onc(n1)C(C)C)OC(C)(C)C
InChI:
InChI=1S/C15H25N3O3/c1-10(2)12-16-13(21-17-12)11-7-6-8-18(9-11)14(19)20-15(3,4)5/h10-11H,6-9H2,1-5H3
InChIKey:
OQXRKRVNELPYRO-UHFFFAOYSA-N

Cite this record

CBID:297668 http://www.chembase.cn/molecule-297668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
Synonyms
tert-Butyl 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
1-Boc-3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine
1-Boc-3-(3-异丙基-1,2,4-恶二唑-5-基)哌啶
CAS Number
902837-24-5
MDL Number
MFCD08064270
PubChem SID
180683199
PubChem CID
44721357

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 44721357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.104997  LogD (pH = 7.4) 3.104997 
Log P 3.104997  Molar Refractivity 80.2133 cm3
Polarizability 30.516642 Å3 Polar Surface Area 68.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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