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

C15H17F3N2O4 — CID 70374039

IUPACpropyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-5-24-14(23)11(20-9-3-4-9)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)
InChIKeyRBFIUEIWYJLDSI-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.65
Rot. Bonds7

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

propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (PubChem CID 70374039) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
PubChem CID70374039
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Namepropyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-2-5-24-14(23)11(20-9-3-4-9)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)
InChIKeyRBFIUEIWYJLDSI-UHFFFAOYSA-N
XLogP1.65
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The IUPAC name of propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (CID 70374039) is propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.
What is the SMILES notation for propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The canonical SMILES for propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is CCCOC(=O)C(NC1CC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The InChIKey is RBFIUEIWYJLDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-2-5-24-14(23)11(20-9-3-4-9)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 propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
propyl 2-(cyclopropylamino)-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, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(cyclopropylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is sourced from PubChem (CID 70374039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).