Home > Compound List > Compound details
956794-81-3 molecular structure
click picture or here to close

benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate

ChemBase ID: 815366
Molecular Formular: C14H18N2O2
Molecular Mass: 246.30492
Monoisotopic Mass: 246.13682783
SMILES and InChIs

SMILES:
C12CCC(CN1C(=O)OCc1ccccc1)NC2
Canonical SMILES:
O=C(N1CC2CCC1CN2)OCc1ccccc1
InChI:
InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-6-7-13(16)8-15-12/h1-5,12-13,15H,6-10H2
InChIKey:
BLRRVAJWVRVYFD-UHFFFAOYSA-N

Cite this record

CBID:815366 http://www.chembase.cn/molecule-815366.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
IUPAC Traditional name
benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
Synonyms
(1R,4R)-benzyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CAS Number
956794-81-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37638 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37638 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.47850978  LogD (pH = 7.4) 1.2261854 
Log P 1.7502313  Molar Refractivity 68.1323 cm3
Polarizability 27.024681 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle