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134507-62-3 molecular structure
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methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 125411
Molecular Formular: C17H20FNO4
Molecular Mass: 321.3434032
Monoisotopic Mass: 321.13763635
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)OC(=O)c1ccc(cc1)F)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey:
JRPRINGETIYVSV-LJISPDSOSA-N

Cite this record

CBID:125411 http://www.chembase.cn/molecule-125411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
4'-fluorococaine
Synonyms
4'-Fluorococaine
(1R,2R,3S,5S)-3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester
[1R-(exo,exo)]-3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester
4'-Fluoro Cocaine
CAS Number
134507-62-3
PubChem SID
162219761
PubChem CID
126112
Chemspider ID
112124
Wikipedia Title
4'-Fluorococaine

DATA SOURCES

DATA SOURCES

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TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.69262594  LogD (pH = 7.4) 0.9649142 
Log P 2.42481  Molar Refractivity 81.3768 cm3
Polarizability 31.881891 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - F588840 external link
A related compound of Cocaine (C633500), as substrate and inhibitor of plasma butyrylcholinesterase. Controlled substance.

REFERENCES

REFERENCES

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  • • Gatley, S.J., et al.: Biochem. Pharmacol., 41, 1249 (1991)
  • • Fontanilla, D., et al.: Biochemistry, 47, 7205 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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