4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid

C11H16F3NO5 — CID 115291736

IUPAC4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16F3NO5/c12-11(13,14)7-20-4-1-8(16)15-10(9(17)18)2-5-19-6-3-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyQKESHVXQNUUVLT-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.71
Rot. Bonds6

About 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid (PubChem CID 115291736) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid
PubChem CID115291736
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H16F3NO5/c12-11(13,14)7-20-4-1-8(16)15-10(9(17)18)2-5-19-6-3-10/h1-7H2,(H,15,16)(H,17,18)
InChIKeyQKESHVXQNUUVLT-UHFFFAOYSA-N
XLogP0.71
TPSA84.86 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 ≤ 50.71
H-Bond Donors ≤ 52
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-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid (CID 115291736) is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid is O=C(CCOCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is QKESHVXQNUUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5/c12-11(13,14)7-20-4-1-8(16)15-10(9(17)18)2-5-19-6-3-10/h1-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).