ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate

C14H17NO5 — CID 57485968

IUPACethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C14H17NO5/c1-4-20-14(18)12(11(16)8-19-3)13(17)10-5-9(2)6-15-7-10/h5-7,12H,4,8H2,1-3H3
InChIKeyCIEQJHLRKLEJOH-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.97
Rot. Bonds7

About ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate

ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate (PubChem CID 57485968) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
PubChem CID57485968
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)COC)C(=O)c1cncc(C)c1
InChIInChI=1S/C14H17NO5/c1-4-20-14(18)12(11(16)8-19-3)13(17)10-5-9(2)6-15-7-10/h5-7,12H,4,8H2,1-3H3
InChIKeyCIEQJHLRKLEJOH-UHFFFAOYSA-N
XLogP0.97
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-acetyloxy-4-(5-methylpyridine-3-carbonyl)-5-oxohexanoate
CID 68802499
2-methoxy-3-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116708503
3-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 103458369
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
1-ethoxyethenyl 5-methylpyridine-3-carboxylate
CID 135150396
2-methylpropane;5-methylpyridine-3-carboxamide
CID 165136425
1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
2-cyclohexyl-2-methoxy-1-(5-methyl-3-pyridinyl)ethanone
CID 116750950
2-amino-1-(5-fluoro-3-pyridinyl)-3-methoxypropan-1-one
CID 116594166
3-(ethylamino)-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116566748
2-methoxy-N-(5-methyl-3-pyridinyl)acetamide
CID 103738953
N-(2-bromo-3-methoxypropyl)-5-methylpyridine-3-carboxamide
CID 114310132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate (CID 57485968) is ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate is CCOC(=O)C(C(=O)COC)C(=O)c1cncc(C)c1.
What is the InChIKey of ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
The InChIKey is CIEQJHLRKLEJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(18)12(11(16)8-19-3)13(17)10-5-9(2)6-15-7-10/h5-7,12H,4,8H2,1-3H3.
What are the key properties of ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate?
ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate has a molecular weight of 279.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate is sourced from PubChem (CID 57485968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).