1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate

C₁₃H₂₁NO₄ — CID 154814228

About 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate (PubChem CID 154814228) has the molecular formula C₁₃H₂₁NO₄ and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate
• PubChem CID: 154814228
• Molecular Formula: C₁₃H₂₁NO₄
• Molecular Weight: 255.31 g/mol
• Exact Mass: 255.15
• IUPAC Name: 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate
• SMILES: COC(=O)C1(C)C=CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6,8H,7,9H2,1-5H3
• InChIKey: NRMGBBYQYKXXMQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.31
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate (CID 154814228) is 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate is COC(=O)C1(C)C=CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?

The InChIKey is NRMGBBYQYKXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-9-7-6-8-13(14,4)10(15)17-5/h6,8H,7,9H2,1-5H3.

What are the key properties of 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate?

1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 6-O-methyl 6-methyl-2,3-dihydropyridine-1,6-dicarboxylate is sourced from PubChem (CID 154814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154814228 — identifiers, structure, computed properties (public domain)

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