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923009-50-1 molecular structure
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tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate

ChemBase ID: 63783
Molecular Formular: C13H22N2O3
Molecular Mass: 254.32538
Monoisotopic Mass: 254.16304257
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)N1CC2(CCNC2=O)CCC1
Canonical SMILES:
O=C(N1CCCC2(C1)CCNC2=O)OC(C)(C)C
InChI:
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-4-5-13(9-15)6-7-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
InChIKey:
QCRYPCJMEOXBJL-UHFFFAOYSA-N

Cite this record

CBID:63783 http://www.chembase.cn/molecule-63783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
IUPAC Traditional name
tert-butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
Synonyms
tert-Butyl 1-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
tert-Butyl 4-oxo-3,9-diazaspiro[4.5]decane-9-carboxylate
CAS Number
923009-50-1
MDL Number
MFCD11227060
PubChem SID
162029522
PubChem CID
46835440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46835440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.508131  H Acceptors
H Donor LogD (pH = 5.5) 0.8185475 
LogD (pH = 7.4) 0.81854755  Log P 0.81854755 
Molar Refractivity 67.4047 cm3 Polarizability 26.36596 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
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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