methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Basic Information

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CAS Number

50370-56-4

Molecular Formula

C16H20FNO2

Molecular Weight

277.33 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

91-92 ºC

Boiling Point

349 ºC

Flash Point

165 ºC

Solubility

H2O: soluble

Refractive Index

1.528

SMILES

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CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC

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

LogP

2.5650000000000004

Topological Polar Surface Area

29.540000000000003 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

368

Synonyms & References

English

.BETA.-CFT
UNII-8ZT6KJ947T
[3H]-beta-CFT
2-Cmft
Win 35428
Methyl (1R,5S)-3beta-(p-fluorophenyl)tropane-2beta-carboxylate
BCP18674
rel-(1R,2S,3S,5S)-Methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
2beta-carbomethoxy-3beta-(4-fluorophenyl)tropane
GTPL4606
(1R,2S,3S,5S)-Methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
[3H]WIN35428
BDBM22397
2-Carbomethoxy-3-(4-fluorophenyl)tropane
2beta-Carbomethoxy-3beta(4'-fluorophenyl)tropane
[3H]-WIN35428
(1R, 2S, 3S)-2-carbomethoxy-3-(4-fluorophenyl)tropane
beta-Cft
8ZT6KJ947T
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)-
(3H)2-Carbomethoxy-3-(4-fluorophenyl)tropane
(1R,2S,3S)-2-carbomethoxy-3-(4-fluorophenyl)tropane
CFT
QUSLQENMLDRCTO-YJNKXOJESA-N
2beta-carboxymethy-3beta-(4-fluorophenyl)tropane
(1R-(exo,exo))-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid, methyl ester
METHYL (1R,2S,3S,5S)-3-(4-FLUOROPHENYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLATE
GTPL4605
SCHEMBL1573076
50370-56-4
(1R,2S,3S,5S)-3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

FAQ

What are the physical and chemical properties of methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CAS: 50370-56-4)?

Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a crystalline form with a molecular weight of approximately 304.21 g/mol. It is slightly soluble in water but soluble in organic solvents. This compound is reactive towards nucleophiles and acidic conditions. It has a pKa of approximately 2.5.

How is methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CAS: 50370-56-4) typically synthesized?

Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is typically synthesized through a multistep process involving condensation reactions, cyclization, and esterification. The synthesis can involve the use of catalysts such as p-toluenesulfonic acid and can yield up to 90% purity with good selectivity.

What industries use methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CAS: 50370-56-4)?

Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is mainly used in the pharmaceutical industry for the development of certain drugs and in the chemical industry for its use as a precursor in organic synthesis. It can also find applications in polymer chemistry and as a reagent in analytical chemistry.

What precautions should be taken when handling methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CAS: 50370-56-4)?

When handling methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a laboratory coat. It should be stored in a cool, dry place, away from direct sunlight and heat sources. Spills should be handled with care, and the Material Safety Data Sheet (MSDS) should be consulted for specific emergency procedures.