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CAS No. : | 10493-98-8 | MDL No. : | MFCD16251523 |
Formula : | C5H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WOPKYMRPOKFYNI-UHFFFAOYSA-N |
M.W : | 98.10 | Pubchem ID : | 82674 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 25.33 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.62 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | 0.39 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | -0.42 |
Log Po/w (SILICOS-IT) : | 0.95 |
Consensus Log Po/w : | 0.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.69 |
Solubility : | 19.8 mg/ml ; 0.202 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.74 |
Solubility : | 17.9 mg/ml ; 0.182 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.25 |
Solubility : | 55.2 mg/ml ; 0.562 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | With lithium hydroxide monohydrate; 1% platinum on charcoal; water In acetonitrile at 60℃; for 4 h; | General procedure: Diol (0.424mmol), Pt/C catalyst (1 or 5molpercent metal loading compared to diol),32LiOH·H2O (1.0equiv, 0.424mmol) and solvent (2mL, MeCN/H2O 1:1) were added to a 10mL glass reactor, equipped with a condenser and stirred at 60°C for the appropriate time. The reaction progress was monitored by TLC. When the product formation had stopped, the catalyst was filtered off and rinsed with EtOAc (3×3mL), resulting in a biphasic solution. The aqueous phase was acidified to pH 5 with 1M HCl and the layers were separated. The aqueous layer was extracted twice with EtOAc (20mL). All organics were combined and dried over MgSO4 and were concentrated in a vacuum. The crude product was purified by column chromatography (EtOAc/petroleum ether or MeOH/CH2Cl2) to give the product diketone as its ketoenol tautomer 4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | In the similar manner to Example 1, the above obtained <strong>[10493-98-8]hydroxycyclopentenone</strong> was converted into 2-cyclopentenone in a yield of 93 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | In the similar manner to Example 14, the above obtained <strong>[10493-98-8]hydroxycyclopentenone</strong> was subjected to hydrogenation, dehydration and rearrangement (isomerization) to give 3-methyl-2-cyclopentenone in a yield of 94 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; | Example 13 Eight grams of methanesulfonic acid ester of 4 (R)-hydroxy-2-cyclopentenone obtained in Example 2 and 40 ml of water are heated with stirring at 60C for 3 hours. After completion of the reaction, the aftertreatment and purification are conducted in accordance with the procedure in Example 8 to obtain 4.21 g of 4(S)-hydroxy-2-cyclopentenone. [alpha] [25/D ] -75.8 (C=1, methanol) Optical purity 79 % |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With iron(III) chloride; In water; at 98℃; for 0.166667h; | 2-Bromo-cyclopentanone 102b (0.84g, 5.14mmol), was dissolved in 10mL of water (preheated to 98C ), was added 10mL ferric chloride (1.65g, 10.17mmol) in water (preheated to 80 ) , 98C stirred for 10 minutes. The reaction solution was cooled to 40C , 10mL saturated ammonium sulfate solution was added, extracted with ethyl acetate (200mL × 3), the combined organic phase was washed with water (200mL × 2), washed with saturated sodium chloride solution (200mL × 2), with no over anhydrous sodium sulfate, filtered, and the filtrate concentrated under reduced pressure to give 2-hydroxy-cyclopentyl-2-enone The crude product 102c (0.24g, yellow oil). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | With lithium hydroxide monohydrate; 1% platinum on charcoal; water; In acetonitrile; at 60℃; for 4.0h; | General procedure: Diol (0.424mmol), Pt/C catalyst (1 or 5mol% metal loading compared to diol),32LiOH·H2O (1.0equiv, 0.424mmol) and solvent (2mL, MeCN/H2O 1:1) were added to a 10mL glass reactor, equipped with a condenser and stirred at 60C for the appropriate time. The reaction progress was monitored by TLC. When the product formation had stopped, the catalyst was filtered off and rinsed with EtOAc (3×3mL), resulting in a biphasic solution. The aqueous phase was acidified to pH 5 with 1M HCl and the layers were separated. The aqueous layer was extracted twice with EtOAc (20mL). All organics were combined and dried over MgSO4 and were concentrated in a vacuum. The crude product was purified by column chromatography (EtOAc/petroleum ether or MeOH/CH2Cl2) to give the product diketone as its ketoenol tautomer 4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. until completion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With 1-{3,5-bis(trifluoromethyl)phenyl}-3-{(1R,2R)-2-(dimethylamino)cyclohexyl}thiourea; In dichloromethane; at 20℃; for 0.25h; | General procedure: 2-Hydroxycyclopent-2-enone (1; 23.5 mg, 0.24 mmol), keto ester 2a(38.0 mg, 0.2 mmol), and the organocatalyst 4c (4.1 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t. untilcompletion of the reaction (TLC monitoring, eluent: CH2Cl2-EtOAc,25:1). The mixture was purified by column chromatography (CH2Cl2-EtOAc, 25:1) to afford 3a-Me as a white solid; yield: 51 mg (89%); mp124-126 C; [alpha]D25 +152.4 (c 0.05, MeOH); 96% ee [deteremined byHPLC: Chiralpak AS-H; hexane-i-PrOH (9:1), 1 mL/min, 254 nm;tR (major) = 37.7 min, tR (minor) = 62.7 min].IR (KBr): 3244, 2981, 1753, 1696, 1646, 1455, 1288, 1140, 1113, 1016,703 cm-1.1H NMR (400 MHz, CDCl3): delta = 7.41-7.20 (m, 5 H), 4.83 (s, 1 H), 3.98(ddm, J = 11.9, 6.8 Hz, 1 H), 3.86 (s, 3 H), 2.42-2.24 (m, 6 H).13C NMR (101 MHz, CDCl3): delta = 200.7, 169.3, 148.4, 148.2, 139.5,129.1, 128.2, 127.6, 95.6, 53.6, 38.4, 36.1, 32.8, 23.3.HRMS (ESI): m/z [M + H]+ calcd for [C16H16O5]+: 289.1071; found:289.1071. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 5.0h; | General procedure: White solid; yield: 50 mg (90%); m p 98-100 C; 59% ee [HPLC(Chiralcel OD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR =20.8 (major), 26.7 min (minor)].[alpha]D25 +41.9 (c 0.04, MeOH). IR (KBr): 3278, 2918, 1701, 1655, 1554, 1407, 1250, 843 cm-1.1H NMR (400 MHz, CDCl3): delta = 7.25-7.19 (m, 2 H), 6.91-6.85 (m,2 H), 6.18 (s, 1 H), 5.26 (dd, J = 13.7, 8.5 Hz, 1 H), 4.88 (dd, J =13.7, 7.5 Hz, 1 H), 4.42 (t, J = 8.0 Hz, 1 H), 3.79 (s, 3 H), 2.50-2.33(m, 4 H).13C NMR (101 MHz, CDCl3): delta = 203.1, 159.5, 148.6, 141.9, 129.1,128.6, 114.7, 76.8, 55.3, 44.7, 31.7, 24.7. HRMS (ESI): m/z [M + H]+ calcd for C14H16NO5: 278.1023; found:278.1004. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 2.0h; | General procedure: Yellow liquid; yield: 51 mg (77%); 63% ee [HPLC (Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR = 19.9 (major),18.9 min (minor)].[alpha]D25 -3.2 (c 0.02, MeOH). IR (KBr): 3323, 2925, 1706, 1661, 1557, 1510, 1264, 1117, 857 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.40-7.33 (m, 2 H), 7.24-7.16 (m,2 H), 6.62 (s, 1 H), 5.26 (dd, J = 14.1, 7.1 Hz, 1 H), 4.93 (dd, J =13.9, 7.7 Hz, 1 H), 4.50 (t, J = 8.0 Hz, 1 H), 2.54-2.35 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 203.3, 149.1, 141.0, 135.5, 129.5,121.8, 120.4 (q, J = 257.7 Hz), 76.4, 44.8, 31.8, 24.8. HRMS (ESI): m/z [M + H]+ calcd for C14H13F3NO5: 332.074; found:332.0743. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 3.0h; | General procedure: Yellow liquid; yield: 82 mg (60%); 75% ee [HPLC (Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR = 22.1 (major),25.2 min (minor)].[alpha]D25 -66.4 (c 0.04, MeOH). IR (KBr): 3323, 2924, 1715, 1673, 1558, 1326, 1134, 850 cm-1.1H NMR (400 MHz, CDCl3): delta = 7.63 (d, J = 8.1 Hz, 2 H), 7.46 (d,J = 8.1 Hz, 2 H), 6.66 (s, 1 H), 5.31 (ddd, J = 13.9, 8.1, 1.7 Hz, 1 H),4.97 (dd, J = 13.9, 7.8 Hz, 1 H), 4.57 (t, J = 7.9 Hz, 1 H), 2.54-2.33(m, 4 H).13C NMR (101 MHz, CDCl3): delta = 203.3, 149.3, 140.8, 140.6, 130.7(dd, J = 65.5, 32.7 Hz), 128.5, 126.3 (dd, J = 7.4, 3.7 Hz), 123.8 (dd,J = 544.5, 272.3 Hz), 76.1, 45.1, 31.8, 24.8. HRMS (ESI): m/z [M + H]+ calcd for C14H13F3NO4: 316.0791;found: 316.0800. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 3.0h; | General procedure: White solid; yield: 52 mg (48%); mp 107-108 C; 68% ee [HPLC(Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR =28.0 (major), 18.0 min (minor)].[alpha]D25 -58.3 (c 0.04, MeOH).IR (KBr): 3314, 2928, 1693, 1658, 1561, 1404, 833, 794 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.25-7.21 (m, 1 H), 7.15-7.06 (m,3 H), 6.34 (s, 1 H), 5.29 (dd, J = 13.8, 8.6 Hz, 1 H), 4.90 (dd, J =13.8, 7.3 Hz, 1 H), 4.48-4.41 (m, 1 H), 2.51-2.36 (m, 4 H), 2.34 (s,3 H). 13C NMR (101 MHz, CDCl3): delta = 203.3, 148.8, 141.9, 139.2, 136.7,129.2, 129.1, 128.7, 125.0, 76.6, 45.4, 31.8, 24.7, 21.5. HRMS (ESI): m/z [M + H]+ calcd for C14H16NO4: 262.1074; found:262.1081. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 3.0h; | General procedure: Yellow liquid; yield: 37 mg (71%); 60% ee [HPLC (Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR = 18.0 (major),28.4 min (minor)].[alpha]D25 +43.4 (c 0.04, MeOH). IR (KBr): 3369, 2922, 1712, 1655, 1555, 1378, 1117, 794, 706 cm-1.1H NMR (400 MHz, CDCl3): delta = 7.27-7.17 (m, 4 H), 6.66 (s, 1 H),5.28 (dd, J = 16.0, 10.8 Hz, 1 H), 4.91-4.82 (m, 2 H), 2.49-2.32 (m,7 H). 13C NMR (101 MHz, CDCl3): delta = 203.5, 149.3, 142.1, 136.4, 135.1,131.3, 128.1, 127.2, 127.0, 76.0, 40.8, 31.8, 24.5, 19.7. HRMS (ESI): m/z [M + H]+ calcd for C14H16NO4: 262.1074; found:262.1091. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 2.0h; | General procedure: Yellow liquid; yield: 43 mg (91%); 70% ee [HPLC (Chiralcel OD-H, hexane-i-PrOH, 90:10, 1 mL/min, 254 nm): tR = 13.1 (major),16.2 min (minor)].[alpha]D25 +28.3 (c 0.04, MeOH). IR (KBr): 3492, 2925, 1716, 1673, 1558, 1407, 1106, 910 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.39 (dd, J = 1.8, 0.7 Hz, 1 H),6.35 (dd, J = 3.2, 1.9 Hz, 1 H), 6.25 (d, J = 3.3 Hz, 1 H), 5.87 (s, 1H), 5.10 (dd, J = 13.4, 8.3 Hz, 1 H), 4.93 (dd, J = 13.4, 7. 3 Hz, 1 H),4.81 (t, J = 7.8 Hz, 1 H), 2.52-2.42 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 202.5, 149.3, 148.9, 142.9, 138.1,110.7, 108.1, 74.4, 37.9, 31.7, 24.1. HRMS (ESI): m/z [M + H]+ calcd for C11H12NO5: 238.071; found:238.071. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 4.0h; | General procedure: 2-Hydroxycyclopent-2-enone (1, 23.5 mg, 0.2 mmol), nitrostyrene2a (29.5 mg, 0.24 mmol), and organocatalyst 4a (6 mg, 0.01 mmol)were dissolved in CH2Cl2 (0.7 mL). The mixture was stirred at r.t.for 4 h. The mixture was purified by column chromatography (silicagel, CH2Cl2-EtOAc, 25:1) to give 3a as a white solid; yield: 42 mg(85%); mp 154 C; 76% ee [HPLC (Chiralcel OD-H, hexane-i-PrOH, 90:10, 1 mL/min, 254 nm): tR = 24.97 (major), 17.45 min(minor)]. [alpha]D25 -42.3 ( c 0.05, MeOH).IR (KBr): 3302, 2922, 1690, 1641, 1551, 1382, 696 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.40-7.28 (m, 5 H), 6.20 (s, 1 H),5.31 (dd, J = 13.8, 8.6 Hz, 1 H), 4.91 (dd, J = 13.8, 7.3 Hz, 1 H),4.52-4.45 (m, 1 H), 2.50-2.34 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 203.1, 148.8, 141.4, 136.8, 129.3,128.4, 128.0, 76.6, 45.4, 31.7, 24.7.HRMS (ESI): m/z [M + H]+ calcd for C13H14NO4: 248.0917; found:248.0925. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 2.0h; | General procedure: White solid; yield: 40 mg (79%); mp 120-121 C; 67% ee [HPLC(Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 254 nm): tR =36.8 (major), 43.2 min (minor)].[alpha]D25 -49.9 ( c 0.04, MeOH).IR (KBr): 3315, 2918, 1699, 1658, 1552, 1407, 1124, 662 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.26 (dd, J = 5.1, 1.3 Hz, 1 H),7.00 (ddd, J = 8.6, 4.3, 2.3 Hz, 2 H), 6.57 (s, 1 H), 5.28-5.18 (m, 1H), 4.91 (dq, J = 14.4, 7.1 Hz, 2 H), 2.54-2.42 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 203.3, 148.9, 140.8, 138.3, 127.4,126.3, 125.6, 76.7, 39.6, 31.9, 24.3. HRMS (ESI): m/z [ M + H ]+ c a l c d f or C11H12NO5S: 254.0482;found: 254.0486. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 24.0h; | General procedure: White solid; yield: 34 mg (67%); mp 117-118 C; 70% ee [HPLC(Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR =17.9 (major), 20.4 min (minor)].[alpha]D25 -3.7 (c 0.04, MeOH).IR (KBr): 3344, 2926, 2856, 1694, 1655, 1558, 1408, 1107 cm-1. 1H NMR (400 MHz, CDCl3): delta = 5.81 (s, 1 H), 4.84 (dd, J = 12.8,10.7 Hz, 1 H), 4.67 (dd, J = 12.9, 4.7 Hz, 1 H), 3.19 (ddd, J = 10.9,7 .9, 4 .7 H z, 1 H), 2 .5 2- 2.3 9 (m, 4 H), 1.84-1.59 (m, 6 H), 1.33-0.99(m, 5 H).13C NMR (101 MHz, CDCl3): delta = 202.6, 150.0, 142.7, 75.3, 44.4,39.0, 31.8, 31.1, 30.9, 26.1, 26.1, 26.0, 25.4. HRMS (ESI): m/z [M + H]+ calcd for C13H20NO4: 254.1387; found:254.1389. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 2.0h; | General procedure: White solid; yield: 46 mg (82%); mp 144-146 C; 62% ee [HPLC(Chiralcel AD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR =31.28 (major), 33.47 min (minor)]. [alpha]D25 -49.1 ( c 0.05, MeOH).IR (KBr): 3258, 2914, 1700, 1655, 1556, 1405, 1120, 840 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.37-7.31 (m, 2 H), 7.28-7.22 (m,2 H), 6.03 (s, 1 H), 5.25 (dd, J = 13.8, 8.2 Hz, 1 H), 4.91 (dd, J =13.8, 7.7 Hz, 1 H), 4.45 (t, J = 8.0 Hz, 1 H), 2.52-2.31 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 202.7, 148.8, 140.2, 135.2, 134.4,129.6, 129.3, 76.4, 44.8, 31.7, 24.7. HRMS (ESI): m/z [M + H ]+ calcd for C13H13ClNO4: 282.0528;found: 282.0531. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea; In dichloromethane; at 20℃; for 3.0h; | General procedure: White solid; yield: 45 mg (70%); mp 163 C; 56% ee [HPLC (Chi-ralcel OD-H, hexane-i-PrOH, 90:10, 1 mL/min, 230 nm): tR = 20.6(major), 31.1 min (minor)]. [alpha]D25 -35.8 ( c 0.04, MeOH). IR (KBr): 3335, 2923, 1696, 1655, 1551, 1407, 1125, 780, 668 cm-1. 1H NMR (400 MHz, CDCl3): delta = 7.50-7.42 (m, 2 H), 7.26-7.20 (m,2 H), 5.91 (s, 1 H), 5.27 (dd, J = 13.9, 8.4 Hz, 1 H), 4.90 (dd, J =13.9, 7.5 Hz, 1 H), 4.44 (t, J = 7.9 Hz, 1 H), 2.52-2.34 (m, 4 H). 13C NMR (101 MHz, CDCl3): delta = 202.6, 148.9, 139.7, 139.0, 131.6,131.0, 130.9, 126.6, 123.3, 76.23, 45.0, 31.6, 24.7. HRMS (ESI): m/z [M + H]+ calcd for C13H13BrNO4: 326.0022;found: 326.0029. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; | General procedure: Racemic samples were prepared using K2CO3 base as catalyst. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11.44% | With ammonium acetate; In ethanol; at 80℃; for 7.0h; | The 1 '- (2,2-diethoxy) -1-isobutyryl-spiro [azetidine-3,3-dihydro-indol] -2'-one 105d (3.21g, 11.21mmol ), was dissolved in 50mL of ethanol was added 2-hydroxy-cyclopentyl-2-enone (1g, 10.19mmol), ammonium acetate (3.93g, 50.95mmol), 80C stirred for 7 hours. The reaction solution was concentrated under reduced pressure, was added 100mL of saturated aqueous sodium carbonate, extracted with ethyl acetate (100mL × 3), combined organic phases were washed with water (100mL × 2), washed with saturated sodium chloride solution (100mL × 2), dried over anhydrous dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure, purified by silica gel column chromatography with eluent systems resulting residue was purified C to give 1- isobutyryl-1 '- ((1,4,5,6-tetrahydro-Cyclopentyl yl [d] imidazol-2-yl) methyl) spiro [azetidine-3,3-dihydro-indol] -2'-one 105e (500mg, yellow solid), yield: 11.44%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
420 mg | With ammonium acetate; In ethanol; at 80℃; for 8.0h; | 2- (1- (methylsulfonyl) -2-oxo-spiro [azetidine-3,3'-indoline] 1'-yl) acetaldehyde 106d (3.1g, 10.53 mmol), was dissolved in 25mL of ethanol was added 2-hydroxy-cyclopentyl-2-enone (1.24g, 12.64mmol), ammonium acetate (4.06g, 52.65mmol), 80 stirred for 8 hours. The reaction solution was concentrated under reduced pressure, was added 100mL of saturated aqueous sodium carbonate, extracted with ethyl acetate (100mL × 3), combined organic phases were washed with water (100mL × 2), washed with saturated sodium chloride solution (100mL × 2), dried over anhydrous dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure, purified by silica gel column chromatography with eluent systems C resulting residue was purified to give 1- (methylsulfonyl) -1 '- ((1,4,5,6-four hydrogen cyclopentyl [d] imidazol-2-yl) methyl) spiro [azetidine-3,3-dihydro-indol] -2'-one 106e (420mg, yellow solid), yield: 8.57%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50 mg | With ammonium acetate; In ethanol; at 80℃; for 2.0h; | 2-hydroxy-cyclopentyl-2-enone 102c (85mg, 0.87mmol), was dissolved in 4mL ethanol, isopropyl 2'-oxo-1'-(2-ethoxy)spiro[azetidin-3,3-dihydroindol]-1-carboxylate (0.26g, 0.87mmol), ammonium acetate (0.33g, 4.33mmol), 80 stirred for 2 hours. The reaction solution was concentrated under reduced pressure, was added 20mL saturated aqueous sodium carbonate, extracted with ethyl acetate (20mL × 3), the combined organic phase was washed with water (20mL × 2), washed with saturated sodium chloride solution (20mL × 2), dried over anhydrous dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure, purified by silica gel column chromatography with an eluent system C to give the resulting residue was purified by isopropyl-2'-oxo-1 '- ((1,4,5,6 tetrahydro-cyclopentyl [d] imidazol-2-yl) methyl) spiro [azetidine-3,3-dihydro-indol] -1-carboxylate 102d (50mg, yellow solid). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15.74% | With ammonium acetate; In ethanol; at 80℃; for 7.0h; | Ethyl 2'-oxo-1'-(2-ethoxy)spiro[azetidine-3,3-dihydroindol]-1-carboxylate 104a (1g, 3.47mmol ), was dissolved in 10mL of ethanol was added 2-hydroxy-cyclopentyl-2-enone (0.34g, 3.47mmol), ammonium acetate (1.34g, 17.34mmol), 80C stirred for 7 hours. The reaction solution was concentrated under reduced pressure, was added 100mL of saturated aqueous sodium carbonate, extracted with ethyl acetate (100mL × 3), combined organic phases were washed with water (100mL × 2), washed with saturated sodium chloride solution (100mL × 2), dried over anhydrous dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure, purified by silica gel column chromatography with eluent systems resulting residue was purified by C-ethyl-2'-oxo-1 '- ((1,4,5,6-four hydrogen cyclopentyl [d] imidazol-2-yl) methyl) spiro [azetidine-3,3-dihydro-indol] -1-carboxylate 104b (200mg, yellow solid), yield : 15.74%. |
Tags: 10493-98-8 synthesis path| 10493-98-8 SDS| 10493-98-8 COA| 10493-98-8 purity| 10493-98-8 application| 10493-98-8 NMR| 10493-98-8 COA| 10493-98-8 structure
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