Summary

IMPPAT Phytochemical identifier: IMPHY011500

Phytochemical name: O-acetyltropine

Synonymous chemical names:
3alpha-acetoxytropane, 3α-acetoxytropane, acetyltropine

External chemical identifiers:
CID:10559369, ZINC:ZINC000003613279

---

Chemical structure information

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

InChI:
InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10?

InChIKey:
MDIDMOWWLBGYPG-ULKQDVFKSA-N

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

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

---

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: 1.345

---

Chemical structure download