1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate

C22H23F4N3O5 — CID 90442334

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 90442334) has the molecular formula C22H23F4N3O5 and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
• PubChem CID: 90442334
• Molecular Formula: C22H23F4N3O5
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.16
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
• SMILES: C=CC(F)(F)c1nc2cc(F)c(F)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C22H23F4N3O5/c1-6-22(25,26)17-18(28-15-9-13(24)12(23)8-14(15)27-17)33-11-7-16(19(30)32-5)29(10-11)20(31)34-21(2,3)4/h6,8-9,11,16H,1,7,10H2,2-5H3/t11-,16+/m1/s1
• InChIKey: XAZAINPGTGUTNU-BZNIZROVSA-N
• XLogP: 4.12
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate (CID 90442334) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate is C=CC(F)(F)c1nc2cc(F)c(F)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?

The InChIKey is XAZAINPGTGUTNU-BZNIZROVSA-N. The full InChI is InChI=1S/C22H23F4N3O5/c1-6-22(25,26)17-18(28-15-9-13(24)12(23)8-14(15)27-17)33-11-7-16(19(30)32-5)29(10-11)20(31)34-21(2,3)4/h6,8-9,11,16H,1,7,10H2,2-5H3/t11-,16+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 485.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90442334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).