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1086398-04-0 molecular structure
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tert-butyl 2,5-diazaspiro[3.4]octane-5-carboxylate

ChemBase ID: 65217
Molecular Formular: C11H20N2O2
Molecular Mass: 212.2887
Monoisotopic Mass: 212.15247789
SMILES and InChIs

SMILES:
C12(CNC1)CCCN2C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCC21CNC2)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-6-4-5-11(13)7-12-8-11/h12H,4-8H2,1-3H3
InChIKey:
XKASCTCECDLMSI-UHFFFAOYSA-N

Cite this record

CBID:65217 http://www.chembase.cn/molecule-65217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2,5-diazaspiro[3.4]octane-5-carboxylate
IUPAC Traditional name
tert-butyl 2,5-diazaspiro[3.4]octane-5-carboxylate
Synonyms
2,5-Diazaspiro[3.4]octane-5-carboxylic acid tert-butyl ester
CAS Number
1086398-04-0
MDL Number
MFCD11501186
PubChem SID
162030956
PubChem CID
46912009

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 46912009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1481695  LogD (pH = 7.4) -0.7770924 
Log P 0.9437195  Molar Refractivity 57.5447 cm3
Polarizability 22.96912 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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