4-[3,5-bis(ethoxycarbonyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-6-[3,3,3-tris(fluoranyl)propyl]-1,4-dihydropyridin-4-yl]benzoic acid

Systemtic Name: 4-[3,5-bis(ethoxycarbonyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-6-[3,3,3-tris(fluoranyl)propyl]-1,4-dihydropyridin-4-yl]benzoic acid Openeye Name: 4-[2-(1-tert-butoxycarbonylpyrrolidin-1-ium-1-yl)-3,5-bis(ethoxycarbonyl)-6-(3,3,3-trifluoropropyl)-1,4-dihydropyridin-4-yl]benzoic acid CAS Name: 4-[3,5-bis(ethoxycarbonyl)-2-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-pyrrolidin-1-iumyl]-6-(3,3,3-trifluoropropyl)-1,4-dihydropyridin-4-yl]benzoic acid IUPAC Name: 4-[3,5-bis(ethoxycarbonyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-6-(3,3,3-trifluoropropyl)-1,4-dihydropyridin-4-yl]benzoic acid Traditional Name: 4-[2-(1-tert-butoxycarbonylpyrrolidin-1-ium-1-yl)-3,5-dicarbethoxy-6-(3,3,3-trifluoropropyl)-1,4-dihydropyridin-4-yl]benzoic acid Formula: C30H38F3N2O8+ MolecularWeight: 611.62653

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)C(=O)O)C(=O)OCC)[N+]3(CCCC3)C(=O)OC(C)(C)C)CCC(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)C(=O)O)C(=O)OCC)[N+]3(CCCC3)C(=O)OC(C)(C)C)CCC(F)(F)F

InChI

InChI=1S/C30H37F3N2O8/c1-6-41-26(38)22-20(14-15-30(31,32)33)34-24(35(16-8-9-17-35)28(40)43-29(3,4)5)23(27(39)42-7-2)21(22)18-10-12-19(13-11-18)25(36)37/h10-13,21H,6-9,14-17H2,1-5H3,(H-,34,36,37,38,39)/p+1