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

C10H14F3NO5 — CID 66222455

IUPAC4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1COCC1C(=O)O
InChIInChI=1S/C10H14F3NO5/c11-10(12,13)5-18-2-1-8(15)14-7-4-19-3-6(7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyAHDDJJVVSXWICU-UHFFFAOYSA-N
MW285.22 g/mol
LogP0.17
Rot. Bonds6

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

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66222455) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66222455
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1COCC1C(=O)O
InChIInChI=1S/C10H14F3NO5/c11-10(12,13)5-18-2-1-8(15)14-7-4-19-3-6(7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyAHDDJJVVSXWICU-UHFFFAOYSA-N
XLogP0.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.17
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]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid (CID 66222455) is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid is O=C(CCOCC(F)(F)F)NC1COCC1C(=O)O.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is AHDDJJVVSXWICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5/c11-10(12,13)5-18-2-1-8(15)14-7-4-19-3-6(7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 0.17, 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]oxolane-3-carboxylic acid is sourced from PubChem (CID 66222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).