methyl (4S)-4-[4-[2-(tert-butylcarbamoyl)-4-chloranyl-phenoxy]piperidin-1-ium-1-yl]pentanoate

Systemtic Name: methyl (4S)-4-[4-[2-(tert-butylcarbamoyl)-4-chloranyl-phenoxy]piperidin-1-ium-1-yl]pentanoate Openeye Name: methyl (4S)-4-[4-[2-(tert-butylcarbamoyl)-4-chloro-phenoxy]piperidin-1-ium-1-yl]pentanoate CAS Name: (4S)-4-[4-[2-[(tert-butylamino)-oxomethyl]-4-chlorophenoxy]-1-piperidin-1-iumyl]pentanoic acid methyl ester IUPAC Name: methyl (4S)-4-[4-[2-(tert-butylcarbamoyl)-4-chlorophenoxy]piperidin-1-ium-1-yl]pentanoate Traditional Name: (4S)-4-[4-[2-(tert-butylcarbamoyl)-4-chloro-phenoxy]piperidin-1-ium-1-yl]valeric acid methyl ester Formula: C22H34ClN2O4+ MolecularWeight: 425.96936

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OC)[NH+]1CCC(CC1)OC2=C(C=C(C=C2)Cl)C(=O)NC(C)(C)C

Isomeric SMILES

C[C@@H](CCC(=O)OC)[NH+]1CCC(CC1)OC2=C(C=C(C=C2)Cl)C(=O)NC(C)(C)C

InChI

InChI=1S/C22H33ClN2O4/c1-15(6-9-20(26)28-5)25-12-10-17(11-13-25)29-19-8-7-16(23)14-18(19)21(27)24-22(2,3)4/h7-8,14-15,17H,6,9-13H2,1-5H3,(H,24,27)/p+1/t15-/m0/s1