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RHG

Summary
Name:(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
Formula:C10 H15 F3 N2 O3 S
Formal charge:0
Formula weight:300.298 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
OpenEye OEToolkits2.0.6(1~{R},5~{S},7~{S})-3-(trifluoromethylsulfonyl)-12-oxa-3,10-diazatricyclo[5.4.1.0^{1,5}]dodecane

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3
InChIInChI1.03InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1
InChIKeyInChI1.03SDCYRSFOCAJCPQ-DJLDLDEBSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3
SMILESCACTVS3.385FC(F)(F)[S](=O)(=O)N1C[CH]2C[CH]3CCNC[C]2(C1)O3
SMILES_CANONICALOpenEye OEToolkits2.0.6C1CNC[C@@]23CN(C[C@@H]2C[C@@H]1O3)S(=O)(=O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6C1CNCC23CN(CC2CC1O3)S(=O)(=O)C(F)(F)F

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PDB entries from 2024-07-17

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