3-[[(3S)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

Systemtic Name: 3-[[(3S)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid Openeye Name: 3-[[(3S)-4-tert-butoxycarbonyl-3-butyl-piperazin-1-yl]methyl]benzoic acid CAS Name: 3-[[(3S)-3-butyl-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-piperazinyl]methyl]benzoic acid IUPAC Name: 3-[[(3S)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid Traditional Name: 3-[[(3S)-4-tert-butoxycarbonyl-3-butyl-piperazino]methyl]benzoic acid Formula: C21H32N2O4 MolecularWeight: 376.48978

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCC[C@H]1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C21H32N2O4/c1-5-6-10-18-15-22(11-12-23(18)20(26)27-21(2,3)4)14-16-8-7-9-17(13-16)19(24)25/h7-9,13,18H,5-6,10-12,14-15H2,1-4H3,(H,24,25)/t18-/m0/s1