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MW4

概要
表記:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
組成式:C15 H18 Cl F N2 O3
電荷:0
化学式量:328.766 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
OpenEye OEToolkits2.0.7ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChIInChI1.03InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKeyInChI1.03WBCXRKGXRIKPBA-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILESCACTVS3.385CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
SMILESOpenEye OEToolkits2.0.7CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl

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件を2024-07-17に公開中

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