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

C11H15F3N2O4 — CID 114490462

IUPAC3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-7(3-5-16)11(12,13)14/h2,6,8,17H,3-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyFCDJSDQFDSJGBR-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.72
Rot. Bonds3

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

3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (PubChem CID 114490462) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
PubChem CID114490462
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-7(3-5-16)11(12,13)14/h2,6,8,17H,3-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyFCDJSDQFDSJGBR-UHFFFAOYSA-N
XLogP0.72
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid (CID 114490462) is 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is CC(O)C(NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
The InChIKey is FCDJSDQFDSJGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(17)8(9(18)19)15-10(20)16-4-2-7(3-5-16)11(12,13)14/h2,6,8,17H,3-5H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid?
3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 114490462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).