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147804-30-6 molecular structure
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tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

ChemBase ID: 42425
Molecular Formular: C11H19NO3
Molecular Mass: 213.27346
Monoisotopic Mass: 213.13649347
SMILES and InChIs

SMILES:
C(=O)(N1CCC2(OC2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC2(CC1)OC2)OC(C)(C)C
InChI:
InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11/h4-8H2,1-3H3
InChIKey:
ULSBMKGFFFMGOI-UHFFFAOYSA-N

Cite this record

CBID:42425 http://www.chembase.cn/molecule-42425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
IUPAC Traditional name
tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
Synonyms
tert-Butyl 1-oxa-6-azaspiro[2,5]octane-6-carboxylate
tert-Butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
tert-Butyl 6-azaspiro[2.5]octane-1-oxa-6-carboxylate
1-Oxa-6-azaspiro[2.5]octane, N-BOC protected
CAS Number
147804-30-6
MDL Number
MFCD07779385
PubChem SID
162047188
PubChem CID
22135564

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.80374444  LogD (pH = 7.4) 0.80374444 
Log P 0.80374444  Molar Refractivity 56.0846 cm3
Polarizability 22.159397 Å3 Polar Surface Area 42.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46 - 48°C expand Show data source
55 - 56 °C expand Show data source
Hydrophobicity(logP)
1.233 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95% expand Show data source
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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