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

Systemtic Name: 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-piperazin-1-yl]methyl]benzoic acid Openeye Name: 2-[[(3S)-4-tert-butoxycarbonyl-3-propyl-piperazin-1-yl]methyl]benzoic acid CAS Name: 2-[[(3S)-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-propyl-1-piperazinyl]methyl]benzoic acid IUPAC Name: 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperazin-1-yl]methyl]benzoic acid Traditional Name: 2-[[(3S)-4-tert-butoxycarbonyl-3-propyl-piperazino]methyl]benzoic acid Formula: C20H30N2O4 MolecularWeight: 362.4632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=CC=C2C(=O)O

Isomeric SMILES

CCC[C@H]1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C20H30N2O4/c1-5-8-16-14-21(11-12-22(16)19(25)26-20(2,3)4)13-15-9-6-7-10-17(15)18(23)24/h6-7,9-10,16H,5,8,11-14H2,1-4H3,(H,23,24)/t16-/m0/s1