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1245816-30-1 molecular structure
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tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate

ChemBase ID: 299404
Molecular Formular: C11H19NO3
Molecular Mass: 213.27346
Monoisotopic Mass: 213.13649347
SMILES and InChIs

SMILES:
C1OCC21N(CCC2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC21COC2)OC(C)(C)C
InChI:
InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-4-5-11(12)7-14-8-11/h4-8H2,1-3H3
InChIKey:
SDLALJACTHVVOO-UHFFFAOYSA-N

Cite this record

CBID:299404 http://www.chembase.cn/molecule-299404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
IUPAC Traditional name
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
Synonyms
tert-Butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
2-Oxa-5-azaspiro[3.4]octane-5-carboxylic acid tert-butyl ester
5-Boc-2-oxa-5-azaspiro[3.4]octane
CAS Number
1245816-30-1
MDL Number
MFCD18325161
PubChem SID
180684935
PubChem CID
54758971

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 54758971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2611474  LogD (pH = 7.4) 1.2611474 
Log P 1.2611474  Molar Refractivity 55.8638 cm3
Polarizability 22.159397 Å3 Polar Surface Area 38.77 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
23-26-37-60 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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