4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid

C11H17F3N2O4 — CID 115521271

IUPAC4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NCCCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-16(8-6-20-5-7(8)9(17)18)10(19)15-4-2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyJJXRWXGRBHASBB-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.07
Rot. Bonds5

About 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid

4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid (PubChem CID 115521271) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid
PubChem CID115521271
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NCCCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-16(8-6-20-5-7(8)9(17)18)10(19)15-4-2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyJJXRWXGRBHASBB-UHFFFAOYSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic 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 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid (CID 115521271) is 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid is CN(C(=O)NCCCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is JJXRWXGRBHASBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-16(8-6-20-5-7(8)9(17)18)10(19)15-4-2-3-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid?
4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(4,4,4-trifluorobutylcarbamoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115521271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).