HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Reaction

4-Fluorobenzaldehyde → Rac-3-cyclopentyl-3-(4-fluoro-benzylamino)-propionic acid methyl ester

HRID 421472
Notes
Print preview

Reaction equation

HRID 421472 reaction equation
C[Si](C=[N+]=[N-])(C)C.C(O[C:13]([NH:15][CH:16]([CH:21]1[CH2:25][CH2:24][CH2:23][CH2:22]1)[CH2:17][C:18]([OH:20])=[O:19])=O)(C)(C)C.[F:26][C:27]1[CH:34]=[CH:33][C:30](C=O)=[CH:29][CH:28]=1.[C:35]([O-])(=O)C.[Na+].C([BH3-])#N.[Na+]>C(OCC)C.C1(C)C=CC=CC=1.CO.C1C=CC=CC=1>[CH3:35][O:20][C:18](=[O:19])[CH2:17][CH:16]([CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1)[NH:15][CH2:13][C:30]1[CH:33]=[CH:34][C:27]([F:26])=[CH:28][CH:29]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

9

Reactant 5

HCID 680234-FluorobenzaldehydeHCID 167693TrimethylsilyldiazomethaneHCID 517045Sodium AcetateHCID 5003444Sodium cyanoborohydrideHCID 223093393-((tert-Butoxycarbonyl)amino)-3-cyclopentylpropanoic acid

Product 1

HCID 58000258
Rac-3-cyclopentyl-3-(4-fluoro-benzylamino)-propionic acid methyl ester
Yield 28.3%

Reagents, catalysts & solvents 3

HCID 1140TolueneSolventHCID 3283Diethyl EtherSolventHCID 21927730Benzene methanolSolvent

Conditions

Temperature
25 °C

Procedure

(Trimethylsilyl)diazomethane (10.3 mL of a 1.0 M solution in diethyl ether, 20.6 mmol) was added over 5 min to a solution of racemic 3-tert-butoxycarbonylamino-3-cyclopentyl-propionic acid (2.65 g, 10.3 mmol) in a 1:1 mixture of methanol/benzene (130 mL) at 0° C. The resulting yellow solution was allowed to warm to 25° C. over 3.5 h, and then was concentrated in vacuo. The residue was dissolved in 1,4-dioxane (20 mL) at 25° C. and a 4.0 M solution of hydrochloric acid in 1,4-dioxane (15 mL) was subsequently added. After stirring at 25° C. for 16 h, the reaction mixture was concentrated in vacuo to afford a sticky oil. This material was dissolved in toluene (80 mL) and the solution was concentrated in vacuo (the process was then repeated). The resulting residue was dissolved in methanol (75 mL) at 25° C. and 4-fluorobenzaldehyde (1.10 mL, 10.3 mmol), sodium acetate (1.69 g, 20.6 mmol), powdered/activated 4 Å molecular sieves (2.0 g) and sodium cyanoborohydride (1.29 g, 20.5 mmol) were added sequentially. The mixture was stirred at 25° C. for 23 h, and then was filtered through Celite. The filtrate was partitioned between half-saturated aqueous sodium bicarbonate solution (150 mL) and ethyl acetate (2×150 mL). The combined organic layers were dried over sodium sulfate and were concentrated in vacuo. The residue was purified by flash column chromatography (Teledyne Isco RediSep column; 0-70% ethyl acetate in hexanes) to afford rac-3-cyclopentyl-3-(4-fluoro-benzylamino)-propionic acid methyl ester (0.812 g, 2.91 mmol, 28%) as a pale yellow oil. 1H NMR (400 MHz, CDCl3) δ: 1.16-1.30 (1H, m), 1.52-1.66 (2H, m), 1.69-1.76 (1H, m), 1.81-1.88 (1H, m), 1.95-2.03 (1H, m), 2.47 (1H, dd, J1=7.0 Hz, J2=14.9 Hz), 2.55 (1H, dd, J1=4.6 Hz, J2=14.8 Hz), 2.87-2.92 (1H, m), 3.68 (3H, s), 3.73 (1H, d, J=12.2 Hz), 3.81 (1H, d, J=12.1 Hz), 6.96-7.00 (2H, m), 7.27-7.31 (2H, m).

Workup

  1. concentrationwas concentrated in vacuo
  2. dissolutionThe residue was dissolved in 1,4-dioxane (20 mL) at 25° C.
  3. additiona 4.0 M solution of hydrochloric acid in 1,4-dioxane (15 mL) was subsequently added
  4. concentrationthe reaction mixture was concentrated in vacuo
  5. customto afford a sticky oil
  6. concentrationthe solution was concentrated in vacuo (the process
  7. dissolutionThe resulting residue was dissolved in methanol (75 mL) at 25° C.
  8. stirringThe mixture was stirred at 25° C. for 23 h
  9. filtrationwas filtered through Celite
  10. customThe filtrate was partitioned between half-saturated aqueous sodium bicarbonate solution (150 mL) and ethyl acetate (2×150 mL)
  11. dry with materialThe combined organic layers were dried over sodium sulfate
  12. concentrationwere concentrated in vacuo
  13. customThe residue was purified by flash column chromatography (Teledyne Isco RediSep column; 0-70% ethyl acetate in hexanes)

Sources & evidence

ORD record
ord-80c8925301124dafb56f0b2bfdb29a09
Source dataset
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08097613B2

Reaction notes

Loading…

On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes