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885268-47-3 molecular structure
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tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate

ChemBase ID: 65220
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
N1CCC2(C1)CCCN2C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC21CNCC2)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-8-4-5-12(14)6-7-13-9-12/h13H,4-9H2,1-3H3
InChIKey:
LZBANXJWOBNBLH-UHFFFAOYSA-N

Cite this record

CBID:65220 http://www.chembase.cn/molecule-65220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate
IUPAC Traditional name
tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate
Synonyms
tert-butyl 1,7-diazaspiro[4.4]nonane-1-carboxylate
1,7-Diazaspiro[4.4]nonane-1-carboxylic acid tert-butyl ester
CAS Number
885268-47-3
MDL Number
MFCD08234442
PubChem SID
162030959
PubChem CID
42614573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42614573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2314577  LogD (pH = 7.4) -1.882637 
Log P 1.0036793  Molar Refractivity 62.4101 cm3
Polarizability 24.80672 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.88 expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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