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

C13H17FN2O4 — CID 70374038

IUPACtert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18)
InChIKeyWLHNDSMMCBWWHR-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.63
Rot. Bonds4

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

tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (PubChem CID 70374038) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
PubChem CID70374038
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Nametert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18)
InChIKeyWLHNDSMMCBWWHR-UHFFFAOYSA-N
XLogP0.63
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.63
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 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate (CID 70374038) is tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is CNC(C(=O)OC(C)(C)C)C(=O)c1c[nH]c(=O)c(F)c1.
What is the InChIKey of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
The InChIKey is WLHNDSMMCBWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-13(2,3)20-12(19)9(15-4)10(17)7-5-8(14)11(18)16-6-7/h5-6,9,15H,1-4H3,(H,16,18).
What are the key properties of tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate?
tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate has a molecular weight of 284.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 70374038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).