1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C71H88F10N8O19 — CID 160532317

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 160532317) has the molecular formula C71H88F10N8O19 and a molecular weight of 1547.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 160532317
• Molecular Formula: C71H88F10N8O19
• Molecular Weight: 1547.50 g/mol
• Exact Mass: 1546.60
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: C=CC(F)(F)c1nc2cc(OC(F)(F)F)ccc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3ccc(OC(F)(F)F)cc3nc2C(F)(F)C=C)C[C@H]1C(=O)OC)C(C)(C)C.C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H39F5N4O8.C23H24F5N3O6.C15H25NO5/c1-7-14-47-23-10-9-11-24(23)49-30(45)41-26(31(3,4)5)28(43)42-17-19(16-22(42)29(44)46-6)48-27-25(32(34,35)8-2)39-21-15-18(50-33(36,37)38)12-13-20(21)40-27;1-6-22(24,25)17-18(30-14-8-7-12(9-15(14)29-17)36-23(26,27)28)35-13-10-16(19(32)34-5)31(11-13)20(33)37-21(2,3)4;1-5-9-20-10-7-6-8-11(10)21-14(19)16-12(13(17)18)15(2,3)4/h7-8,12-13,15,19,22-24,26H,1-2,9-11,14,16-17H2,3-6H3,(H,41,45);6-9,13,16H,1,10-11H2,2-5H3;5,10-12H,1,6-9H2,2-4H3,(H,16,19)(H,17,18)/t19-,22+,23-,24-,26-;13-,16+;10-,11-,12-/m111/s1
• InChIKey: QVRZSYIUUWXMSC-MAWGZPDPSA-N
• XLogP: 12.66
• TPSA: 323.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.50
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 160532317) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CC(F)(F)c1nc2cc(OC(F)(F)F)ccc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3ccc(OC(F)(F)F)cc3nc2C(F)(F)C=C)C[C@H]1C(=O)OC)C(C)(C)C.C=CCO[C@@H]1CCC[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QVRZSYIUUWXMSC-MAWGZPDPSA-N. The full InChI is InChI=1S/C33H39F5N4O8.C23H24F5N3O6.C15H25NO5/c1-7-14-47-23-10-9-11-24(23)49-30(45)41-26(31(3,4)5)28(43)42-17-19(16-22(42)29(44)46-6)48-27-25(32(34,35)8-2)39-21-15-18(50-33(36,37)38)12-13-20(21)40-27;1-6-22(24,25)17-18(30-14-8-7-12(9-15(14)29-17)36-23(26,27)28)35-13-10-16(19(32)34-5)31(11-13)20(33)37-21(2,3)4;1-5-9-20-10-7-6-8-11(10)21-14(19)16-12(13(17)18)15(2,3)4/h7-8,12-13,15,19,22-24,26H,1-2,9-11,14,16-17H2,3-6H3,(H,41,45);6-9,13,16H,1,10-11H2,2-5H3;5,10-12H,1,6-9H2,2-4H3,(H,16,19)(H,17,18)/t19-,22+,23-,24-,26-;13-,16+;10-,11-,12-/m111/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1547.50 g/mol, XLogP of 12.66, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate;(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoic acid;methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6-(trifluoromethoxy)quinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 160532317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).