ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate

C11H11F3N2O4 — CID 571582

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c1-2-20-9(18)10(19,11(12,13)14)16-8(17)7-4-3-5-15-6-7/h3-6,19H,2H2,1H3,(H,16,17)
InChIKeyXLSNZNXIGXZYRF-UHFFFAOYSA-N
MW292.21 g/mol
LogP0.63
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 571582) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate
PubChem CID571582
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate
SMILESCCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c1-2-20-9(18)10(19,11(12,13)14)16-8(17)7-4-3-5-15-6-7/h3-6,19H,2H2,1H3,(H,16,17)
InChIKeyXLSNZNXIGXZYRF-UHFFFAOYSA-N
XLogP0.63
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate (CID 571582) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate is CCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is XLSNZNXIGXZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-2-20-9(18)10(19,11(12,13)14)16-8(17)7-4-3-5-15-6-7/h3-6,19H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 292.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 571582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).