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1158750-00-5 molecular structure
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tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate

ChemBase ID: 65244
Molecular Formular: C14H26N2O2
Molecular Mass: 254.36844
Monoisotopic Mass: 254.19942808
SMILES and InChIs

SMILES:
C12(CCCCN1C(=O)OC(C)(C)C)CCNCC2
Canonical SMILES:
O=C(N1CCCCC21CCNCC2)OC(C)(C)C
InChI:
InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-11-5-4-6-14(16)7-9-15-10-8-14/h15H,4-11H2,1-3H3
InChIKey:
HIKNQHIQQLZTQF-UHFFFAOYSA-N

Cite this record

CBID:65244 http://www.chembase.cn/molecule-65244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate
IUPAC Traditional name
tert-butyl 1,9-diazaspiro[5.5]undecane-1-carboxylate
Synonyms
1,9-Diazaspiro[5.5]undecane-1-carboxylic acid tert-butyl ester
CAS Number
1158750-00-5
MDL Number
MFCD12406520
PubChem SID
162030983
PubChem CID
25212673

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 25212673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7108353  LogD (pH = 7.4) -1.0090922 
Log P 1.5082077  Molar Refractivity 71.8765 cm3
Polarizability 28.48516 Å3 Polar Surface Area 41.57 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

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