Cocaethylene
ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular Identity
Cocaethylene
ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID: 644006
Cocaethylene is a benzoate ester.
2D Structure
Properties
C18H23NO4
Molecular Formula
317.40
Molecular Weight
g/mol
317.1627
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
55.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
446
Complexity
SMILES
Canonical SMILES
SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3Isomeric SMILES
SMILES: CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3Synonyms(20)
cocaethyleneEthylcocaine529-38-4HomococaineHomocaineEthylbenzoylecgoninebenzoylecgonine ethyl esterFJO3071W5YO-Benzoyl-l-ecgonine ethyl esterDTXSID20873213J21.586Dethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylatecoca-ethyleneethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylateRefChem:578250
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cocaethylene
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