ethyl (3S)-3-(2-methoxyethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-(2-methoxyethyl)-1-[[4-(2-pyrimidinyloxy)phenyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-(2-methoxyethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methoxyethyl)-1-[4-(2-pyrimidyloxy)benzyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=C(C=C2)OC3=NC=CC=N3)CCOC

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=C(C=C2)OC3=NC=CC=N3)CCOC

InChI

InChI=1S/C22H29N3O4/c1-3-28-20(26)22(11-15-27-2)10-4-14-25(17-22)16-18-6-8-19(9-7-18)29-21-23-12-5-13-24-21/h5-9,12-13H,3-4,10-11,14-17H2,1-2H3/p+1/t22-/m0/s1