propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate

C12H15FN2O4 — CID 70374051

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

About propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate

propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (PubChem CID 70374051) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
PubChem CID70374051
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namepropyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
SMILESCCCOC(=O)C(NC)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-3-4-19-12(18)9(14-2)10(16)7-5-8(13)11(17)15-6-7/h5-6,9,14H,3-4H2,1-2H3,(H,15,17)
InChIKeyQSJCPBJMTYAUQT-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 propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The IUPAC name of propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (CID 70374051) is propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.
What is the SMILES notation for propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The canonical SMILES for propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is CCCOC(=O)C(NC)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The InChIKey is QSJCPBJMTYAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-4-19-12(18)9(14-2)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 propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-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 propyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 70374051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).