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1032158-48-7 molecular structure
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tert-butyl 1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate

ChemBase ID: 287957
Molecular Formular: C12H20N2O3
Molecular Mass: 240.2988
Monoisotopic Mass: 240.14739251
SMILES and InChIs

SMILES:
O=C1C2(CN1)CCN(CC2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC2(CC1)CNC2=O)OC(C)(C)C
InChI:
InChI=1S/C12H20N2O3/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)8-13-9(12)15/h4-8H2,1-3H3,(H,13,15)
InChIKey:
LQQAOPZWMYAJSP-UHFFFAOYSA-N

Cite this record

CBID:287957 http://www.chembase.cn/molecule-287957.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[3.5]nonane-7-carboxylate
IUPAC Traditional name
tert-butyl 1-oxo-2,7-diazaspiro[3.5]nonane-7-carboxylate
Synonyms
7-Boc-1-oxo-2,7-diazaspiro[3.5]nonane
CAS Number
1032158-48-7
MDL Number
MFCD12198504
PubChem SID
180673488
PubChem CID
56962203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56962203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.40917  H Acceptors
H Donor LogD (pH = 5.5) 0.37397888 
LogD (pH = 7.4) 0.37397885  Log P 0.3739789 
Molar Refractivity 62.8037 cm3 Polarizability 24.534912 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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