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939793-21-2 molecular structure
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tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate

ChemBase ID: 65232
Molecular Formular: C13H24N2O2
Molecular Mass: 240.34186
Monoisotopic Mass: 240.18377802
SMILES and InChIs

SMILES:
C1CCC2(N1)CCCN(C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC2(C1)CCCN2)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-9-5-7-13(10-15)6-4-8-14-13/h14H,4-10H2,1-3H3
InChIKey:
PDFULYHFVRJQJO-UHFFFAOYSA-N

Cite this record

CBID:65232 http://www.chembase.cn/molecule-65232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate
IUPAC Traditional name
tert-butyl 1,7-diazaspiro[4.5]decane-7-carboxylate
Synonyms
1,7-Diazaspiro[4.5]decane-7-carboxylic acid tert-butyl ester
CAS Number
939793-21-2
MDL Number
MFCD08752633
PubChem SID
162030971
PubChem CID
42614152

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 42614152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7165585  LogD (pH = 7.4) -1.462726 
Log P 1.5210419  Molar Refractivity 67.0547 cm3
Polarizability 26.645468 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

INTERNET

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