3beta-Tigloyloxytropane

ScientificNameLabel

3beta-Tigloyloxytropane
PHCD compound ID :	1944
Chemical Names :	3beta-Tigloyloxytropane
Molecular Formula :	C13H21N1O2
Molecular Weight :	223.157229

More Details :

Names & Synonyms:	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester , (E)-2-methylbut-2-enoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
Smiles:	C/C=C(/C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C)\C
InChi :	InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12-
InChi Key :	InChIKey=UVHGSMZRSVGWDJ-WJKWMCMVSA-N
PubChem ID :	5281865

Rotatable bond count :	3	Rule of five :	0
Hydrogen bond acceptor count :	3	Ionization potential :	8.989324
Hydrogen bond donor count :	0	Electric dipole moment :	1.292
XLogP :	2.214	VDW volume :	231.995638
Molecular weight :	223.157229	HOMO-LUMO gap :	9.167000

Herb list :

Thorn apple, Jimsonweed - Datura stramonium - تاتوره

Refrences & Litretures:


231. Journal:'Fitoterapia' Year:'2006' Volume:'77' Page:'179' DOI:'10.1016/j.fitote.2006.01.002' Title:'Alkaloid patterns in some varieties of Datura stramonium'

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