3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid

C11H16F3NO5 — CID 88504083

IUPAC3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
SMILESCCOC(=O)CC(=O)NC(C)(C(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-4-20-8(17)5-7(16)15-10(3,11(12,13)14)6(2)9(18)19/h6H,4-5H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyRYDYSBKVZSIIHL-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.10
Rot. Bonds6

About 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid

3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid (PubChem CID 88504083) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
PubChem CID88504083
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
SMILESCCOC(=O)CC(=O)NC(C)(C(C)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO5/c1-4-20-8(17)5-7(16)15-10(3,11(12,13)14)6(2)9(18)19/h6H,4-5H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyRYDYSBKVZSIIHL-UHFFFAOYSA-N
XLogP1.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid (CID 88504083) is 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid is CCOC(=O)CC(=O)NC(C)(C(C)C(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid?
The InChIKey is RYDYSBKVZSIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-4-20-8(17)5-7(16)15-10(3,11(12,13)14)6(2)9(18)19/h6H,4-5H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid?
3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid has a molecular weight of 299.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid is sourced from PubChem (CID 88504083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).