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XOM

Summary
Name:(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
Formula:C18 H21 Cl N2 O4
Formal charge:0
Formula weight:364.823 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
OpenEye OEToolkits2.0.72-[3-[(3-chloranyl-4-methyl-phenyl)methoxy]azetidin-1-yl]carbonyl-7-oxa-5-azaspiro[3.4]octan-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(COC3CN(C(=O)C2CC1(COC(=O)N1)C2)C3)ccc(c(c4)Cl)C
InChIInChI1.03InChI=1S/C18H21ClN2O4/c1-11-2-3-12(4-15(11)19)9-24-14-7-21(8-14)16(22)13-5-18(6-13)10-25-17(23)20-18/h2-4,13-14H,5-10H2,1H3,(H,20,23)/t13-,18+
InChIKeyInChI1.03AKBHYCHPWZPGAH-QGGXVJLZSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(CO[C@H]2CN(C2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)cc1Cl
SMILESCACTVS3.385Cc1ccc(CO[CH]2CN(C2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1Cl)COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1Cl)COC2CN(C2)C(=O)C3CC4(C3)COC(=O)N4

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PDB entries from 2024-07-10

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