ethyl 4-[(2S)-2-oxidanyl-3-(4-propanoylphenoxy)propyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2S)-2-oxidanyl-3-(4-propanoylphenoxy)propyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2S)-2-hydroxy-3-[4-(1-oxopropyl)phenoxy]propyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(2S)-2-hydroxy-3-(4-propionylphenoxy)propyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C19H29N2O5+ MolecularWeight: 365.44396

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OCC(C[NH+]2CCN(CC2)C(=O)OCC)O

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCN(CC2)C(=O)OCC)O

InChI

InChI=1S/C19H28N2O5/c1-3-18(23)15-5-7-17(8-6-15)26-14-16(22)13-20-9-11-21(12-10-20)19(24)25-4-2/h5-8,16,22H,3-4,9-14H2,1-2H3/p+1/t16-/m0/s1