tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C26H32ClFN3O5+ — CID 178149270

About tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178149270) has the molecular formula C26H32ClFN3O5+ and a molecular weight of 521.01 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• PubChem CID: 178149270
• Molecular Formula: C26H32ClFN3O5+
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.20
• IUPAC Name: tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• SMILES: COC(=O)c1ncc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2ccc(Cl)c(F)c2)cc1C
• InChI: InChI=1S/C26H32ClFN3O5/c1-16-11-19(13-29-23(16)24(32)34-6)35-22(18-7-8-20(27)21(28)12-18)15-30-9-10-31(17(2)14-30)25(33)36-26(3,4)5/h7-8,11-13,22H,9-10,14-15H2,1-6H3/q+1
• InChIKey: DCWQQSLCYZLNMU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 80.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178149270) is tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is COC(=O)c1ncc(OC(CN2CC[N+](C(=O)OC(C)(C)C)=C(C)C2)c2ccc(Cl)c(F)c2)cc1C.

What is the InChIKey of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The InChIKey is DCWQQSLCYZLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN3O5/c1-16-11-19(13-29-23(16)24(32)34-6)35-22(18-7-8-20(27)21(28)12-18)15-30-9-10-31(17(2)14-30)25(33)36-26(3,4)5/h7-8,11-13,22H,9-10,14-15H2,1-6H3/q+1.

What are the key properties of tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 521.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178149270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).