4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid

C11H14F3NO4 — CID 79208633

IUPAC4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H14F3NO4/c12-11(13,14)6-19-4-3-9(16)15-8-2-1-7(5-8)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)
InChIKeyNKTJWTNCKLUQHR-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.10
Rot. Bonds6

About 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79208633) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79208633
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C11H14F3NO4/c12-11(13,14)6-19-4-3-9(16)15-8-2-1-7(5-8)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)
InChIKeyNKTJWTNCKLUQHR-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79208633) is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(CCOCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NKTJWTNCKLUQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c12-11(13,14)6-19-4-3-9(16)15-8-2-1-7(5-8)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).