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

C13H15FN2O4 — CID 70374035

IUPACethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-2-20-13(19)10(16-8-3-4-8)11(17)7-5-9(14)12(18)15-6-7/h5-6,8,10,16H,2-4H2,1H3,(H,15,18)
InChIKeyIJYNUFVTZIPKII-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.38
Rot. Bonds6

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

ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (PubChem CID 70374035) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
PubChem CID70374035
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Nameethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-2-20-13(19)10(16-8-3-4-8)11(17)7-5-9(14)12(18)15-6-7/h5-6,8,10,16H,2-4H2,1H3,(H,15,18)
InChIKeyIJYNUFVTZIPKII-UHFFFAOYSA-N
XLogP0.38
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.38
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-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate (CID 70374035) is ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is CCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
The InChIKey is IJYNUFVTZIPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-20-13(19)10(16-8-3-4-8)11(17)7-5-9(14)12(18)15-6-7/h5-6,8,10,16H,2-4H2,1H3,(H,15,18).
What are the key properties of ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate?
ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate has a molecular weight of 282.27 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 70374035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).