[(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-yl-propan-2-yl] 2-chloranylbenzoate

Systemtic Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-yl-propan-2-yl] 2-chloranylbenzoate Openeye Name: [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-(1-piperidyl)ethyl] 2-chlorobenzoate CAS Name: 2-chlorobenzoic acid [(2S)-1-(4-tert-butylphenoxy)-3-(1-piperidinyl)propan-2-yl] ester IUPAC Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 2-chlorobenzoate Traditional Name: 2-chlorobenzoic acid [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-piperidino-ethyl] ester Formula: C25H32ClNO3 MolecularWeight: 429.97948

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC(CN2CCCCC2)OC(=O)C3=CC=CC=C3Cl

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC[C@H](CN2CCCCC2)OC(=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C25H32ClNO3/c1-25(2,3)19-11-13-20(14-12-19)29-18-21(17-27-15-7-4-8-16-27)30-24(28)22-9-5-6-10-23(22)26/h5-6,9-14,21H,4,7-8,15-18H2,1-3H3/t21-/m0/s1