4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid

C13H15F3N2O4 — CID 120532280

IUPAC4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O4/c1-12(7-22-2,5-10(19)20)18-11(21)8-3-4-9(17-6-8)13(14,15)16/h3-4,6H,5,7H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBPELEKRYJAHQGC-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.71
Rot. Bonds6

About 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid

4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 120532280) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
PubChem CID120532280
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H15F3N2O4/c1-12(7-22-2,5-10(19)20)18-11(21)8-3-4-9(17-6-8)13(14,15)16/h3-4,6H,5,7H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyBPELEKRYJAHQGC-UHFFFAOYSA-N
XLogP1.71
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid (CID 120532280) is 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid is COCC(C)(CC(=O)O)NC(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is BPELEKRYJAHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-12(7-22-2,5-10(19)20)18-11(21)8-3-4-9(17-6-8)13(14,15)16/h3-4,6H,5,7H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid?
4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120532280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).