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1214743-62-0 molecular structure
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tert-butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

ChemBase ID: 294844
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
O=C(N1C2CNCC(CC2)C1)OC(C)(C)C
Canonical SMILES:
O=C(N1CC2CNCC1CC2)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-9-4-5-10(14)7-13-6-9/h9-10,13H,4-8H2,1-3H3
InChIKey:
UHWAZPYFRBULMP-UHFFFAOYSA-N

Cite this record

CBID:294844 http://www.chembase.cn/molecule-294844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
IUPAC Traditional name
tert-butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
Synonyms
tert-Butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CAS Number
1214743-62-0
PubChem SID
180680375
PubChem CID
68560372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD163946 Please log in.
Data Source Data ID
PubChem 68560372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8424699  LogD (pH = 7.4) -0.28163955 
Log P 1.1244724  Molar Refractivity 62.2653 cm3
Polarizability 24.80672 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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