4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid

C11H16F3NO5 — CID 66237954

IUPAC4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCOCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-15(8-5-20-4-7(8)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyCXQNNWLMCZOGQI-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.51
Rot. Bonds6

About 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid

4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66237954) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid
PubChem CID66237954
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCOCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-15(8-5-20-4-7(8)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyCXQNNWLMCZOGQI-UHFFFAOYSA-N
XLogP0.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid (CID 66237954) is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid is CN(C(=O)CCOCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is CXQNNWLMCZOGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-15(8-5-20-4-7(8)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid?
4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).