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923009-54-5 molecular structure
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tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

ChemBase ID: 63784
Molecular Formular: C14H24N2O3
Molecular Mass: 268.35196
Monoisotopic Mass: 268.17869264
SMILES and InChIs

SMILES:
C1CCNC(=O)C21CCCN(C(=O)OC(C)(C)C)C2
Canonical SMILES:
O=C(N1CCCC2(C1)CCCNC2=O)OC(C)(C)C
InChI:
InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)16-9-5-7-14(10-16)6-4-8-15-11(14)17/h4-10H2,1-3H3,(H,15,17)
InChIKey:
BCWUGEIFXRKYMP-UHFFFAOYSA-N

Cite this record

CBID:63784 http://www.chembase.cn/molecule-63784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
IUPAC Traditional name
tert-butyl 7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
Synonyms
tert-Butyl 5-oxo-4,10-diazaspiro[5.5]undecane-10-carboxylate
CAS Number
923009-54-5
MDL Number
MFCD08461384
PubChem SID
162029523
PubChem CID
45074355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45074355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.563069  H Acceptors
H Donor LogD (pH = 5.5) 1.2631159 
LogD (pH = 7.4) 1.2631162  Log P 1.2631162 
Molar Refractivity 72.0057 cm3 Polarizability 28.19876 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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