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

C9H14F3NO4 — CID 82706661

IUPAC3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,4-7(15)16)3-6(14)13-17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPIDJWSBQAWKLPE-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.49
Rot. Bonds6

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

3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid (PubChem CID 82706661) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
PubChem CID82706661
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,4-7(15)16)3-6(14)13-17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPIDJWSBQAWKLPE-UHFFFAOYSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.49
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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Related Compounds

5-Oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
CID 82706085
2,2-Dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 82706182
3-Methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
CID 82706662
cis-(1R,3S)-2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 105640649
5-(Ethoxyamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64973972
5-(Hydroxyamino)-3,3-dimethyl-5-oxopentanoic acid
CID 141213898
5-(Ethoxyamino)-3-methyl-5-oxopentanoic acid
CID 64974046
5-(Methoxyamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64974120
5-(2-Methoxyethoxyamino)-3,3-dimethyl-5-oxopentanoic acid
CID 82706373
3,3-Dimethyl-5-(2-methylpropoxyamino)-5-oxopentanoic acid
CID 82706755
3-Methyl-5-(2-methylpropoxyamino)-5-oxopentanoic acid
CID 82706849
3,3-Dimethyl-5-[(2-methylpropan-2-yl)oxyamino]-5-oxopentanoic acid
CID 82720262

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid (CID 82706661) is 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)NOCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
The InChIKey is PIDJWSBQAWKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,4-7(15)16)3-6(14)13-17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid is sourced from PubChem (CID 82706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).