3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid

C8H12F3NO4 — CID 82706662

IUPAC3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-5(3-7(14)15)2-6(13)12-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyWTIMLKLMJOETQD-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.10
Rot. Bonds6

About 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid

3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid (PubChem CID 82706662) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
PubChem CID82706662
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-5(3-7(14)15)2-6(13)12-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyWTIMLKLMJOETQD-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid (CID 82706662) is 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid is CC(CC(=O)O)CC(=O)NOCC(F)(F)F.
What is the InChIKey of 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The InChIKey is WTIMLKLMJOETQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-5(3-7(14)15)2-6(13)12-16-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid is sourced from PubChem (CID 82706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).