ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

C16H25NO3 — CID 104829792

IUPACethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(C(C)C(C)(C)C)c1C
InChIInChI=1S/C16H25NO3/c1-8-20-15(19)14-10(2)9-13(18)17(11(14)3)12(4)16(5,6)7/h9,12H,8H2,1-7H3
InChIKeyUOMHEVDUXBYQQM-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.25
Rot. Bonds3

About ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 104829792) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID104829792
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(C(C)C(C)(C)C)c1C
InChIInChI=1S/C16H25NO3/c1-8-20-15(19)14-10(2)9-13(18)17(11(14)3)12(4)16(5,6)7/h9,12H,8H2,1-7H3
InChIKeyUOMHEVDUXBYQQM-UHFFFAOYSA-N
XLogP3.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 104829790
ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 64599477
ethyl 2,4-dimethyl-6-oxo-1-(2-propan-2-yloxyethyl)pyridine-3-carboxylate
CID 104765324
ethyl 2,4-dimethyl-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxylate
CID 106212313
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
ethyl 4-hydroxy-2-methyl-6-oxo-1-propylpyridine-3-carboxylate
CID 58307485
ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
CID 80610006
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
CID 113458027
1-[1-(dimethylamino)propan-2-yl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 82949869
ethyl 1-carbamoyl-2,4-dimethylpyrrole-3-carboxylate
CID 102414688
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (CID 104829792) is ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)n(C(C)C(C)(C)C)c1C.
What is the InChIKey of ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is UOMHEVDUXBYQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-8-20-15(19)14-10(2)9-13(18)17(11(14)3)12(4)16(5,6)7/h9,12H,8H2,1-7H3.
What are the key properties of ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 104829792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).