1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate

C₂₆H₃₃F₂N₃O₆ — CID 155885479

About 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate (PubChem CID 155885479) has the molecular formula C₂₆H₃₃F₂N₃O₆ and a molecular weight of 521.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 155885479
• Molecular Formula: C₂₆H₃₃F₂N₃O₆
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
• SMILES: C=CCC(F)(F)c1nc2ccc(OC)cc2nc1O[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1CC
• InChI: InChI=1S/C26H33F2N3O6/c1-8-12-26(27,28)21-22(30-18-13-15(34-6)10-11-17(18)29-21)36-19-14-31(24(33)37-25(3,4)5)20(16(19)9-2)23(32)35-7/h8,10-11,13,16,19-20H,1,9,12,14H2,2-7H3/t16-,19-,20+/m1/s1
• InChIKey: VNOXBNDVQPBRHW-AHRSYUTCSA-N
• XLogP: 4.87
• TPSA: 100.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate (CID 155885479) is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate is C=CCC(F)(F)c1nc2ccc(OC)cc2nc1O[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1CC.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate?

The InChIKey is VNOXBNDVQPBRHW-AHRSYUTCSA-N. The full InChI is InChI=1S/C26H33F2N3O6/c1-8-12-26(27,28)21-22(30-18-13-15(34-6)10-11-17(18)29-21)36-19-14-31(24(33)37-25(3,4)5)20(16(19)9-2)23(32)35-7/h8,10-11,13,16,19-20H,1,9,12,14H2,2-7H3/t16-,19-,20+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate has a molecular weight of 521.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155885479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155885479 — identifiers, structure, computed properties (public domain)

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