ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate

C13H17BrN2O4 — CID 70374018

IUPACethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
SMILESCCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-5-15-10(13(19)20-4-2)11(17)8-6-9(14)12(18)16-7-8/h6-7,10,15H,3-5H2,1-2H3,(H,16,18)
InChIKeyUKXWYABWJOIKPH-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.25
Rot. Bonds7

About ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate

ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate (PubChem CID 70374018) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
PubChem CID70374018
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
SMILESCCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O4/c1-3-5-15-10(13(19)20-4-2)11(17)8-6-9(14)12(18)16-7-8/h6-7,10,15H,3-5H2,1-2H3,(H,16,18)
InChIKeyUKXWYABWJOIKPH-UHFFFAOYSA-N
XLogP1.25
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.25
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 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate (CID 70374018) is ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate is CCCNC(C(=O)OCC)C(=O)c1c[nH]c(=O)c(Br)c1.
What is the InChIKey of ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
The InChIKey is UKXWYABWJOIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-5-15-10(13(19)20-4-2)11(17)8-6-9(14)12(18)16-7-8/h6-7,10,15H,3-5H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate?
ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate has a molecular weight of 345.19 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate is sourced from PubChem (CID 70374018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).