tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chloranyl-phenyl]sulfanylpiperidine-4-carboxylate

Systemtic Name: tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chloranyl-phenyl]sulfanylpiperidine-4-carboxylate Openeye Name: tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]sulfanylpiperidine-4-carboxylate CAS Name: 4-[[3-[(1-adamantylmethylamino)-oxomethyl]-4-chlorophenyl]thio]-4-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate Traditional Name: 4-[[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]thio]isonipecotic acid tert-butyl ester Formula: C28H39ClN2O3S MolecularWeight: 519.13886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1(CCNCC1)SC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)OC(=O)C1(CCNCC1)SC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H39ClN2O3S/c1-26(2,3)34-25(33)28(6-8-30-9-7-28)35-21-4-5-23(29)22(13-21)24(32)31-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,30H,6-12,14-17H2,1-3H3,(H,31,32)