1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C₁₅H₂₅NO₄ — CID 155935626

About 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 155935626) has the molecular formula C₁₅H₂₅NO₄ and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
• PubChem CID: 155935626
• Molecular Formula: C₁₅H₂₅NO₄
• Molecular Weight: 283.37 g/mol
• Exact Mass: 283.18
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
• SMILES: CCC1=C(C)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1
• InChI: InChI=1S/C15H25NO4/c1-7-11-8-12(13(17)19-6)16(9-10(11)2)14(18)20-15(3,4)5/h12H,7-9H2,1-6H3
• InChIKey: CQEPUVHQMWMFGE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.37
LogP ≤ 5	2.90
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 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 155935626) is 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is CCC1=C(C)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?

The InChIKey is CQEPUVHQMWMFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-11-8-12(13(17)19-6)16(9-10(11)2)14(18)20-15(3,4)5/h12H,7-9H2,1-6H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 155935626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155935626 — identifiers, structure, computed properties (public domain)

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