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

C15H17F3N2O4 — CID 70374053

IUPACethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCOC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(23)11(20-9-4-3-5-9)12(21)8-6-10(15(16,17)18)13(22)19-7-8/h6-7,9,11,20H,2-5H2,1H3,(H,19,22)
InChIKeyVEPMPADXWZSEHH-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.65
Rot. Bonds6

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

ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (PubChem CID 70374053) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
PubChem CID70374053
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Nameethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCOC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(23)11(20-9-4-3-5-9)12(21)8-6-10(15(16,17)18)13(22)19-7-8/h6-7,9,11,20H,2-5H2,1H3,(H,19,22)
InChIKeyVEPMPADXWZSEHH-UHFFFAOYSA-N
XLogP1.65
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.65
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-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The IUPAC name of ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (CID 70374053) is ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The canonical SMILES for ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is CCOC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The InChIKey is VEPMPADXWZSEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-2-24-14(23)11(20-9-4-3-5-9)12(21)8-6-10(15(16,17)18)13(22)19-7-8/h6-7,9,11,20H,2-5H2,1H3,(H,19,22).
What are the key properties of ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate has a molecular weight of 346.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is sourced from PubChem (CID 70374053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).