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132234-68-5 molecular structure
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tert-butyl N-[(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

ChemBase ID: 65393
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@H](C[C@H](C1)N2)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1C[C@@H]2CC[C@H](C1)N2
InChI:
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10+
InChIKey:
UUHPKKKRSZBQIG-MYJAWHEDSA-N

Cite this record

CBID:65393 http://www.chembase.cn/molecule-65393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
Synonyms
Exo-3-(Boc-amino)-8-azabicyclo[3.2.1]octane
CAS Number
132234-68-5
MDL Number
MFCD09832906
PubChem SID
162031132
PubChem CID
14774663

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 14774663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.215714  H Acceptors
H Donor LogD (pH = 5.5) -2.2040112 
LogD (pH = 7.4) -2.054508  Log P 1.0357283 
Molar Refractivity 61.8296 cm3 Polarizability 24.80672 Å3
Polar Surface Area 50.36 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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