ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate

C12H13F3N2O4 — CID 70374040

IUPACethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCOC(=O)C(NC)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-21-11(20)8(16-2)9(18)6-4-7(12(13,14)15)10(19)17-5-6/h4-5,8,16H,3H2,1-2H3,(H,17,19)
InChIKeyYSAHQZVWHFXCSY-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.73
Rot. Bonds5

About ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate

ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (PubChem CID 70374040) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
PubChem CID70374040
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCOC(=O)C(NC)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O4/c1-3-21-11(20)8(16-2)9(18)6-4-7(12(13,14)15)10(19)17-5-6/h4-5,8,16H,3H2,1-2H3,(H,17,19)
InChIKeyYSAHQZVWHFXCSY-UHFFFAOYSA-N
XLogP0.73
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.73
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-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The IUPAC name of ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (CID 70374040) is ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The canonical SMILES for ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is CCOC(=O)C(NC)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The InChIKey is YSAHQZVWHFXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-21-11(20)8(16-2)9(18)6-4-7(12(13,14)15)10(19)17-5-6/h4-5,8,16H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate has a molecular weight of 306.24 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is sourced from PubChem (CID 70374040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).