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

C14H15F3N2O4 — CID 70374055

IUPACmethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCOC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-23-13(22)10(19-8-3-2-4-8)11(20)7-5-9(14(15,16)17)12(21)18-6-7/h5-6,8,10,19H,2-4H2,1H3,(H,18,21)
InChIKeyPISOUWFLHWAXKX-UHFFFAOYSA-N
MW332.28 g/mol
LogP1.26
Rot. Bonds5

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

methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (PubChem CID 70374055) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
PubChem CID70374055
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Namemethyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate
SMILESCOC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-23-13(22)10(19-8-3-2-4-8)11(20)7-5-9(14(15,16)17)12(21)18-6-7/h5-6,8,10,19H,2-4H2,1H3,(H,18,21)
InChIKeyPISOUWFLHWAXKX-UHFFFAOYSA-N
XLogP1.26
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 51.26
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 methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The IUPAC name of methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate (CID 70374055) is methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate.
What is the SMILES notation for methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The canonical SMILES for methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is COC(=O)C(NC1CCC1)C(=O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
The InChIKey is PISOUWFLHWAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-23-13(22)10(19-8-3-2-4-8)11(20)7-5-9(14(15,16)17)12(21)18-6-7/h5-6,8,10,19H,2-4H2,1H3,(H,18,21).
What are the key properties of methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate?
methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate has a molecular weight of 332.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclobutylamino)-3-oxo-3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propanoate is sourced from PubChem (CID 70374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).