2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid

C9H11F3N2O4 — CID 114490381

IUPAC2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
SMILESO=C(O)CONC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)6-1-3-14(4-2-6)8(17)13-18-5-7(15)16/h1H,2-5H2,(H,13,17)(H,15,16)
InChIKeyTWMHKKZBWUKAGH-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.91
Rot. Bonds3

About 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid

2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid (PubChem CID 114490381) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
PubChem CID114490381
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
SMILESO=C(O)CONC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)6-1-3-14(4-2-6)8(17)13-18-5-7(15)16/h1H,2-5H2,(H,13,17)(H,15,16)
InChIKeyTWMHKKZBWUKAGH-UHFFFAOYSA-N
XLogP0.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid (CID 114490381) is 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid is O=C(O)CONC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid?
The InChIKey is TWMHKKZBWUKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c10-9(11,12)6-1-3-14(4-2-6)8(17)13-18-5-7(15)16/h1H,2-5H2,(H,13,17)(H,15,16).
What are the key properties of 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid?
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid has a molecular weight of 268.19 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid is sourced from PubChem (CID 114490381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).