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

C14H19FN2O4 — CID 70374101

IUPACtert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-5-16-10(13(20)21-14(2,3)4)11(18)8-6-9(15)12(19)17-7-8/h6-7,10,16H,5H2,1-4H3,(H,17,19)
InChIKeyZYVPLGOYUJSPHH-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.02
Rot. Bonds5

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

tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (PubChem CID 70374101) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
PubChem CID70374101
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Nametert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C14H19FN2O4/c1-5-16-10(13(20)21-14(2,3)4)11(18)8-6-9(15)12(19)17-7-8/h6-7,10,16H,5H2,1-4H3,(H,17,19)
InChIKeyZYVPLGOYUJSPHH-UHFFFAOYSA-N
XLogP1.02
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.02
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 tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (CID 70374101) is tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is CCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The InChIKey is ZYVPLGOYUJSPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-5-16-10(13(20)21-14(2,3)4)11(18)8-6-9(15)12(19)17-7-8/h6-7,10,16H,5H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate has a molecular weight of 298.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 70374101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).