uspto-grants-2013_01 · 10.6084/m9.figshare.5104873.v1 · US08354444B2
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HCID66666471
rac-(2R,3S,4R,5S)-3-(3-Chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid tert-butyl ester
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
C27H30Cl2F2N2O2523.4 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
- InChIKey
- GVUURVYUUHABAS-UHFFFAOYSA-N
- 分子式
- C27H30Cl2F2N2O2
- 平均分子量
- 523.4 g/mol
- 单同位素质量
- 522.1652399
COMPUTED
结构计算性质
- XLogP
- 7.1
- 极性表面积
- 62.1 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 7
- 重原子
- 35
- 形式电荷
- 0
- 复杂度
- 820
ALIASES
名称与别名
C27H30Cl2F2N2O2SCHEMBL363753GVUURVYUUHABAS-UHFFFAOYSA-Nrac-(2R,3S,4R,5S)-3-(3-Chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid tert-butyl esterrac-(2S,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid tert-butyl estertert-butyl 3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
REACTIONS
