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113451-59-5 molecular structure
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tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

ChemBase ID: 68421
Molecular Formular: C10H18N2O2
Molecular Mass: 198.26212
Monoisotopic Mass: 198.13682783
SMILES and InChIs

SMILES:
[C@H]12N(C[C@H](NC1)C2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1C[C@H]2C[C@@H]1CN2)OC(C)(C)C
InChI:
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKey:
UXAWXZDXVOYLII-YUMQZZPRSA-N

Cite this record

CBID:68421 http://www.chembase.cn/molecule-68421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
IUPAC Traditional name
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Synonyms
(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane
CAS Number
113451-59-5
MDL Number
MFCD01569250
PubChem SID
162034152
PubChem CID
11521263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11521263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6297731  LogD (pH = 7.4) -1.6536345 
Log P 0.56235516  Molar Refractivity 52.6807 cm3
Polarizability 21.132917 Å3 Polar Surface Area 41.57 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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