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methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate , CAS No.50370-56-4, Inhibitor of DAT
Basic Description
Synonyms
WIN 35,428 | WIN 35428 | WIN35428 | Q7950808 | rel-(1R,2S,3S,5S)-Methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | Z1079442080 | (1R, 2S, 3S)-2-carbomethoxy-3-(4-fluorophenyl)tropane | (1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of DAT
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Tropane alkaloids
Subclass
Phenyltropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenyltropanes
Alternative Parents
Phenylpiperidines Piperidinecarboxylic acids Aralkylamines Fluorobenzenes Aryl fluorides N-alkylpyrrolidines Methyl esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenyltropane - Phenylpiperidine - Piperidinecarboxylic acid - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Methyl ester - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
INCHI
InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey
QUSLQENMLDRCTO-YJNKXOJESA-N
Smiles
CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC
Isomeric SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)F)C(=O)OC
PubChem CID
105056
Molecular Weight
277.34
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
277.330 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
277.148 Da
Monoisotopic Mass
277.148 Da
Topological Polar Surface Area
29.500 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
367.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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