4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid

C9H10F3NO3 — CID 79209221

IUPAC4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)4-7(14)13-6-2-1-5(3-6)8(15)16/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyUVSXFRDXCPPXRU-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.08
Rot. Bonds3

About 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid

4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209221) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79209221
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)4-7(14)13-6-2-1-5(3-6)8(15)16/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyUVSXFRDXCPPXRU-UHFFFAOYSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79209221) is 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(CC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is UVSXFRDXCPPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)4-7(14)13-6-2-1-5(3-6)8(15)16/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).