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

Systemtic Name: ethyl 4-[(2S)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-oxidanyl-propyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(2S)-2-hydroxy-3-[2-[(1S)-1-methylpropyl]phenoxy]propyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2S)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2S)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(2S)-2-hydroxy-3-[2-[(1S)-1-methylpropyl]phenoxy]propyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H33N2O4+ MolecularWeight: 365.48702

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1OCC(C[NH+]2CCN(CC2)C(=O)OCC)O

Isomeric SMILES

CC[C@H](C)C1=CC=CC=C1OC[C@H](C[NH+]2CCN(CC2)C(=O)OCC)O

InChI

InChI=1S/C20H32N2O4/c1-4-16(3)18-8-6-7-9-19(18)26-15-17(23)14-21-10-12-22(13-11-21)20(24)25-5-2/h6-9,16-17,23H,4-5,10-15H2,1-3H3/p+1/t16-,17-/m0/s1