Summary

IMPPAT Phytochemical identifier: IMPHY014030

Phytochemical name: Tropine isobutyrate

Synonymous chemical names:
butropine

External chemical identifiers:
CID:3083598, SureChEMBL:SCHEMBL3146558

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Chemical structure information

SMILES:
O=C(C(C)C)OC1C[C@@H]2CC[C@H](C1)N2C

InChI:
InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11?

InChIKey:
UAINLAXRDPKCOO-ZACCUICWSA-N

DeepSMILES:
O=CCC)C))OCC[C@@H]CC[C@H]C7)N5C

Functional groups:
CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.087

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Chemical structure download