(2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

C84H94F8N12O21 — CID 162101891

About (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

(2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (PubChem CID 162101891) has the molecular formula C84H94F8N12O21 and a molecular weight of 1759.72 g/mol. Its IUPAC name is (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
• PubChem CID: 162101891
• Molecular Formula: C84H94F8N12O21
• Molecular Weight: 1759.72 g/mol
• Exact Mass: 1758.65
• IUPAC Name: (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
• SMILES: C=CCC(F)(F)c1nc2ccccc2nc1O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2C(F)(F)/C=C/CO)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2C(F)(F)CC2CO2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2C(F)(F)/C=C/CO)CN1
• InChI: InChI=1S/2C22H25F2N3O6.C22H25F2N3O5.C18H19F2N3O4/c1-21(2,3)33-20(30)27-10-12(8-16(27)19(28)29)32-18-17(22(23,24)9-13-11-31-13)25-14-6-4-5-7-15(14)26-18;1-21(2,3)33-20(31)27-12-13(11-16(27)19(29)30)32-18-17(22(23,24)9-6-10-28)25-14-7-4-5-8-15(14)26-18;1-5-10-22(23,24)17-18(26-15-9-7-6-8-14(15)25-17)31-13-11-16(19(28)29)27(12-13)20(30)32-21(2,3)4;1-26-17(25)14-9-11(10-21-14)27-16-15(18(19,20)7-4-8-24)22-12-5-2-3-6-13(12)23-16/h4-7,12-13,16H,8-11H2,1-3H3,(H,28,29);4-9,13,16,28H,10-12H2,1-3H3,(H,29,30);5-9,13,16H,1,10-12H2,2-4H3,(H,28,29);2-7,11,14,21,24H,8-10H2,1H3/b;9-6+;;7-4+/t12-,13?,16+;2*13-,16+;11-,14+/m1111/s1
• InChIKey: ZEZPFSGLSMKCCE-FURLOWIGSA-N
• XLogP: 12.15
• TPSA: 431.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.72
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The IUPAC name of (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (CID 162101891) is (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

What is the SMILES notation for (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The canonical SMILES for (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is C=CCC(F)(F)c1nc2ccccc2nc1O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2C(F)(F)/C=C/CO)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2C(F)(F)CC2CO2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2C(F)(F)/C=C/CO)CN1.

What is the InChIKey of (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The InChIKey is ZEZPFSGLSMKCCE-FURLOWIGSA-N. The full InChI is InChI=1S/2C22H25F2N3O6.C22H25F2N3O5.C18H19F2N3O4/c1-21(2,3)33-20(30)27-10-12(8-16(27)19(28)29)32-18-17(22(23,24)9-13-11-31-13)25-14-6-4-5-7-15(14)26-18;1-21(2,3)33-20(31)27-12-13(11-16(27)19(29)30)32-18-17(22(23,24)9-6-10-28)25-14-7-4-5-8-15(14)26-18;1-5-10-22(23,24)17-18(26-15-9-7-6-8-14(15)25-17)31-13-11-16(19(28)29)27(12-13)20(30)32-21(2,3)4;1-26-17(25)14-9-11(10-21-14)27-16-15(18(19,20)7-4-8-24)22-12-5-2-3-6-13(12)23-16/h4-7,12-13,16H,8-11H2,1-3H3,(H,28,29);4-9,13,16,28H,10-12H2,1-3H3,(H,29,30);5-9,13,16H,1,10-12H2,2-4H3,(H,28,29);2-7,11,14,21,24H,8-10H2,1H3/b;9-6+;;7-4+/t12-,13?,16+;2*13-,16+;11-,14+/m1111/s1.

What are the key properties of (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

(2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 1759.72 g/mol, XLogP of 12.15, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 162101891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).