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

C15H25NO4 — CID 155935626

IUPAC1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCC1=C(C)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1
InChIInChI=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
InChIKeyCQEPUVHQMWMFGE-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds2

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 Name1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID155935626
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCCC1=C(C)CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1
InChIInChI=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
InChIKeyCQEPUVHQMWMFGE-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).