ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate

C12H15FN2O4 — CID 70374042

IUPACethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17)
InChIKeyDPYORBJESSBXBI-UHFFFAOYSA-N
MW270.26 g/mol
LogP0.24
Rot. Bonds6

About ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate

ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (PubChem CID 70374042) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
PubChem CID70374042
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17)
InChIKeyDPYORBJESSBXBI-UHFFFAOYSA-N
XLogP0.24
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (CID 70374042) is ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is CCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The InChIKey is DPYORBJESSBXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-14-9(12(18)19-4-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate has a molecular weight of 270.26 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 70374042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).