1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate

C27H32F2N4O5 — CID 123693345

About 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 123693345) has the molecular formula C27H32F2N4O5 and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 123693345
• Molecular Formula: C27H32F2N4O5
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
• SMILES: C=CC(F)(F)c1nc2ccc(C#N)cc2nc1OC1CN(C(=O)OC(C)(C)C)C(C(=O)OCC(C)C)C1C
• InChI: InChI=1S/C27H32F2N4O5/c1-8-27(28,29)22-23(32-19-11-17(12-30)9-10-18(19)31-22)37-20-13-33(25(35)38-26(5,6)7)21(16(20)4)24(34)36-14-15(2)3/h8-11,15-16,20-21H,1,13-14H2,2-7H3
• InChIKey: RHMBPKGRNIQWDU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 114.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.98
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-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate (CID 123693345) is 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate is C=CC(F)(F)c1nc2ccc(C#N)cc2nc1OC1CN(C(=O)OC(C)(C)C)C(C(=O)OCC(C)C)C1C.

What is the InChIKey of 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?

The InChIKey is RHMBPKGRNIQWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O5/c1-8-27(28,29)22-23(32-19-11-17(12-30)9-10-18(19)31-22)37-20-13-33(25(35)38-26(5,6)7)21(16(20)4)24(34)36-14-15(2)3/h8-11,15-16,20-21H,1,13-14H2,2-7H3.

What are the key properties of 1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 530.57 g/mol, XLogP of 4.98, 7 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-(2-methylpropyl) 4-[7-cyano-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-3-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).