Tert-butyl 4-methylpyridin-1-ium-1-carboxylate

C₁₁H₁₆NO₂+ — CID 151629793

About Tert-butyl 4-methylpyridin-1-ium-1-carboxylate

Tert-butyl 4-methylpyridin-1-ium-1-carboxylate (PubChem CID 151629793) has the molecular formula C₁₁H₁₆NO₂+ and a molecular weight of 194.25 g/mol. Its IUPAC name is tert-butyl 4-methylpyridin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-methylpyridin-1-ium-1-carboxylate
• PubChem CID: 151629793
• Molecular Formula: C₁₁H₁₆NO₂+
• Molecular Weight: 194.25 g/mol
• Exact Mass: 194.12
• IUPAC Name: tert-butyl 4-methylpyridin-1-ium-1-carboxylate
• SMILES: Cc1cc[n+](C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C11H16NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-8H,1-4H3/q+1
• InChIKey: QQGQAHMXEORFDY-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.25
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-methylpyridin-1-ium-1-carboxylate?

The IUPAC name of Tert-butyl 4-methylpyridin-1-ium-1-carboxylate (CID 151629793) is tert-butyl 4-methylpyridin-1-ium-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-methylpyridin-1-ium-1-carboxylate?

The canonical SMILES for Tert-butyl 4-methylpyridin-1-ium-1-carboxylate is Cc1cc[n+](C(=O)OC(C)(C)C)cc1.

What is the InChIKey of Tert-butyl 4-methylpyridin-1-ium-1-carboxylate?

The InChIKey is QQGQAHMXEORFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-8H,1-4H3/q+1.

What are the key properties of Tert-butyl 4-methylpyridin-1-ium-1-carboxylate?

Tert-butyl 4-methylpyridin-1-ium-1-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-methylpyridin-1-ium-1-carboxylate is sourced from PubChem (CID 151629793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151629793 — identifiers, structure, computed properties (public domain)

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