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(Q81976595)
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Q81977119
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English
Methyl (1R,2R,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
chemical compound
(R)-Allococaine
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
303.147058152
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
Pseudoallococaine
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
Methyl (1S,2R,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
1 reference
based on heuristic
inferred from InChI
pseudococaine
1 reference
based on heuristic
inferred from InChI
cocaine
1 reference
based on heuristic
inferred from InChI
chemical formula
C₁₇H₂₁NO₄
0 references
canonical SMILES
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
0 references
Identifiers
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
0 references
InChIKey
ZPUCINDJVBIVPJ-GBJTYRQASA-N
0 references
PubChem CID
15558678
0 references
UniChem compound ID
51521602
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID5048427
0 references
DTXSID70110069
0 references
DSSTOX compound identifier
DTXCID8065329
0 references
DTXCID0028400
0 references
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