4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid

C10H12F3NO3 — CID 79208511

IUPAC4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)4-3-8(15)14-7-2-1-6(5-7)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)
InChIKeyNZQVXFGIYLYSGB-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.47
Rot. Bonds4

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

4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79208511) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79208511
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)4-3-8(15)14-7-2-1-6(5-7)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)
InChIKeyNZQVXFGIYLYSGB-UHFFFAOYSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-rel-4-(Acetylamino)-2-cyclopentene-1-carboxylic Acid Methyl Ester
CID 361509
Methyl 4-acetamidocyclopent-2-ene-1-carboxylate
CID 494467
4-Acetamidocyclopent-2-ene-1-carboxylic acid
CID 13845485
(1S,4R)-4-acetamidocyclopent-2-ene-1-carboxylic acid
CID 13845486
(1R,4S)-4-(methylamino)cyclopent-2-ene-1-carboxylic acid
CID 67317476
(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 57316927
(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
CID 159343397
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-(3,3,3-Trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63226613
4-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79191688
4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79208633
4-(3,3,3-Trifluoropropanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209221

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid (CID 79208511) is 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(CCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NZQVXFGIYLYSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)4-3-8(15)14-7-2-1-6(5-7)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).