7BP

5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile

Created:2016-09-29
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count1
Bond Count44
Aromatic Bond Count6
2D diagram of 7BP

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Chemical Component Summary

Name5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile
FormulaC17 H21 F N2 O2
Molecular Weight304.359
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
SMILESOpenEye OEToolkits2.0.6CC(C)(C)C1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F
Canonical SMILESCACTVS3.385 CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)[C@@H]1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F
InChIInChI1.03 InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1
InChIKeyInChI1.03 ZXBQUZQFTWNQON-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 122707119