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Trifluoroacetic acid → N-(azetidin-3-yl)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide TFA

HRID 77152
ノート
印刷プレビュー

反応式

HRID 77152 の反応式
[OH:1][CH:2]([C:17]1[CH:22]=[CH:21][C:20]([C:23]2[N:27]=[C:26]([C:28]3[O:32][N:31]=[C:30]([C:33]4[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=4)[C:29]=3[C:39]([F:42])([F:41])[F:40])[O:25][N:24]=2)=[CH:19][CH:18]=1)[C:3]([NH:5][CH:6]1[CH2:9][N:8](C(OC(C)(C)C)=O)[CH2:7]1)=[O:4].[C:43]([OH:49])([C:45]([F:48])([F:47])[F:46])=[O:44]>C(Cl)Cl>[NH:8]1[CH2:7][CH:6]([NH:5][C:3](=[O:4])[CH:2]([OH:1])[C:17]2[CH:22]=[CH:21][C:20]([C:23]3[N:27]=[C:26]([C:28]4[O:32][N:31]=[C:30]([C:33]5[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=5)[C:29]=4[C:39]([F:42])([F:40])[F:41])[O:25][N:24]=3)=[CH:19][CH:18]=2)[CH2:9]1.[C:43]([OH:49])([C:45]([F:48])([F:47])[F:46])=[O:44]
参加物実験手順後処理出典と根拠反応ノート

参加物

4

反応物 2

HCID 6422Trifluoroacetic acidHCID 67460528Tert-butyl 3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)azetidine-1-carboxylate

生成物 1

HCID 53497141N-(azetidin-3-yl)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide TFA収率 22.6%

試薬・触媒・溶媒 1

HCID 6344Dichloromethane溶媒

実験手順

2-Hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetic acid (Int-Va, 90 mg, 0.209 mmol) was dissolved in DMF (1 mL) prior to the addition of 4-methylmorpholine (115 μL, 1.043 mmol), 3-amino-azetidine-1-carboxylic acid tert-butyl ester (53.9 mg, 0.313 mmol), and BOP (166 mg, 0.376 mmol). This was stirred overnight before EtOAc was added. The solution was washed with brine, 1N HCl, and sat. NaHCO3 solution. The organic layer was dried and concentrated to give single enantiomer tert-butyl 3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)azetidine-1-carboxylate (120.6 mg, 0.206 mmol, 99% yield): LCMS=586.4 [M+H]+. A portion of this tert-butyl 3-(2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamido)azetidine-1-carboxylate (118 mg, 0.202 mmol) was dissolved in CH2Cl2 (2 mL) and TFA (2 mL). This was stirred for 1 h and then concentrated. The resulting residue was purified by preparative HPLC (PHENOMENEX® Luna 5u C18 21.2×100 mm, gradient elution with Method 1—MeOH/water containing 0.1% trifluoroacetic acid as defined above, 0% B to 100% B% over 10 min, product retention time=10.5 min, 20 mL/min, 220 nM) to give single enantiomer N-(azetidin-3-yl)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)acetamide-TFA (30 mg, 0.046 mmol, 22.60% yield): LCMS=486.0 [M+H]+; 1H NMR (400 MHz, methanol-d4) δ ppm 8.14-8.25 (2 H, m), 7.65-7.78 (4 H, m), 7.54-7.65 (3 H, m), 5.18 (1 H, s), 4.71 (1 H, t, J=7.81 Hz), 4.16-4.32 (4 H, m). HPLC Peak RT=8.3 min (Analytical Method A).

後処理

  1. concentrationconcentrated
  2. customThe resulting residue was purified by preparative HPLC (PHENOMENEX® Luna 5u
  3. washC18 21.2×100 mm, gradient elution with Method 1—MeOH/water containing 0.1% trifluoroacetic acid
  4. customover 10 min

出典と根拠

ORDレコード
ord-bcf20b6f9c4e4ca7985affa8baa60878
出典データセット
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08835470B2

反応ノート

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