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

Systemtic Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-chloranyl-phenyl]sulfanylmethyl]piperidine-4-carboxylate Openeye Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]sulfanylmethyl]piperidine-4-carboxylate CAS Name: 4-[[[3-[(1-adamantylmethylamino)-oxomethyl]-4-chlorophenyl]thio]methyl]-4-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylmethyl]piperidine-4-carboxylate Traditional Name: 4-[[[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]thio]methyl]isonipecotic acid tert-butyl ester Formula: C29H41ClN2O3S MolecularWeight: 533.16544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1(CCNCC1)CSC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(C)(C)OC(=O)C1(CCNCC1)CSC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C29H41ClN2O3S/c1-27(2,3)35-26(34)29(6-8-31-9-7-29)18-36-22-4-5-24(30)23(13-22)25(33)32-17-28-14-19-10-20(15-28)12-21(11-19)16-28/h4-5,13,19-21,31H,6-12,14-18H2,1-3H3,(H,32,33)