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512822-27-4 molecular structure
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tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

ChemBase ID: 293616
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1C2CCCC1CC(=O)C2
Canonical SMILES:
O=C1CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-9-5-4-6-10(14)8-11(15)7-9/h9-10H,4-8H2,1-3H3
InChIKey:
YEKYAQUJESJBFI-UHFFFAOYSA-N

Cite this record

CBID:293616 http://www.chembase.cn/molecule-293616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
IUPAC Traditional name
tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
Synonyms
N-Boc-9-Azabicyclo[3.3.1]nonan-3-one
CAS Number
512822-27-4
PubChem SID
180679147
PubChem CID
45790088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33876 Please log in.
Data Source Data ID
PubChem 45790088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.870802  H Acceptors
H Donor LogD (pH = 5.5) 2.043178 
LogD (pH = 7.4) 2.043178  Log P 2.043178 
Molar Refractivity 63.6463 cm3 Polarizability 25.213781 Å3
Polar Surface Area 46.61 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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