tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

C27H36FN2O3+ — CID 178151492

About tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate

tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (PubChem CID 178151492) has the molecular formula C27H36FN2O3+ and a molecular weight of 455.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• PubChem CID: 178151492
• Molecular Formula: C27H36FN2O3+
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.27
• IUPAC Name: tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
• SMILES: CC1=[N+](C(=O)OC(C)(C)C)CCN(CC(Oc2ccc(C)c(C)c2)c2ccc(C)c(F)c2)C1
• InChI: InChI=1S/C27H36FN2O3/c1-18-9-11-23(14-20(18)3)32-25(22-10-8-19(2)24(28)15-22)17-29-12-13-30(21(4)16-29)26(31)33-27(5,6)7/h8-11,14-15,25H,12-13,16-17H2,1-7H3/q+1
• InChIKey: GLSBPTJKYLZTBU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 41.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate (CID 178151492) is tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is CC1=[N+](C(=O)OC(C)(C)C)CCN(CC(Oc2ccc(C)c(C)c2)c2ccc(C)c(F)c2)C1.

What is the InChIKey of tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

The InChIKey is GLSBPTJKYLZTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN2O3/c1-18-9-11-23(14-20(18)3)32-25(22-10-8-19(2)24(28)15-22)17-29-12-13-30(21(4)16-29)26(31)33-27(5,6)7/h8-11,14-15,25H,12-13,16-17H2,1-7H3/q+1.

What are the key properties of tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate?

tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate is sourced from PubChem (CID 178151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).