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1214743-62-0 molecular structure
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tert-butyl (1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

ChemBase ID: 309916
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
C(=O)(N1C[C@@H]2CC[C@H]1CNC2)OC(C)(C)C
Canonical SMILES:
O=C(N1C[C@H]2CNC[C@@H]1CC2)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/t9-,10+/m1/s1
InChIKey:
UHWAZPYFRBULMP-ZJUUUORDSA-N

Cite this record

CBID:309916 http://www.chembase.cn/molecule-309916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
IUPAC Traditional name
tert-butyl (1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
Synonyms
tert-butyl rac-(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CAS Number
1214743-62-0
MDL Number
MFCD12911418

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0807447  LogD (pH = 7.4) -1.2146116 
Log P 1.1244724  Molar Refractivity 62.2653 cm3
Polarizability 24.80672 Å3 Polar Surface Area 41.57 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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