2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid

C12H15F3N2O4 — CID 123947544

IUPAC2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid
SMILESCC(NCc1cc(=O)c(O)c(CC(F)(F)F)n1C)C(=O)O
InChIInChI=1S/C12H15F3N2O4/c1-6(11(20)21)16-5-7-3-9(18)10(19)8(17(7)2)4-12(13,14)15/h3,6,16,19H,4-5H2,1-2H3,(H,20,21)
InChIKeyOHBDSTPOXLCSJM-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.76
Rot. Bonds5

About 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid

2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid (PubChem CID 123947544) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid
PubChem CID123947544
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid
SMILESCC(NCc1cc(=O)c(O)c(CC(F)(F)F)n1C)C(=O)O
InChIInChI=1S/C12H15F3N2O4/c1-6(11(20)21)16-5-7-3-9(18)10(19)8(17(7)2)4-12(13,14)15/h3,6,16,19H,4-5H2,1-2H3,(H,20,21)
InChIKeyOHBDSTPOXLCSJM-UHFFFAOYSA-N
XLogP0.76
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid (CID 123947544) is 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid is CC(NCc1cc(=O)c(O)c(CC(F)(F)F)n1C)C(=O)O.
What is the InChIKey of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid?
The InChIKey is OHBDSTPOXLCSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-6(11(20)21)16-5-7-3-9(18)10(19)8(17(7)2)4-12(13,14)15/h3,6,16,19H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid?
2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid has a molecular weight of 308.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-1-methyl-4-oxo-6-(2,2,2-trifluoroethyl)-2-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 123947544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).