4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

C12H17F3N2O3 — CID 115521442

IUPAC4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCCCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9-4-3-8(7-9)10(18)19/h3-4,8-9H,1-2,5-7H2,(H,18,19)(H2,16,17,20)
InChIKeyYLWGNTANKHSLRW-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.05
Rot. Bonds6

About 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid

4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 115521442) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
PubChem CID115521442
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
SMILESO=C(NCCCCC(F)(F)F)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9-4-3-8(7-9)10(18)19/h3-4,8-9H,1-2,5-7H2,(H,18,19)(H2,16,17,20)
InChIKeyYLWGNTANKHSLRW-UHFFFAOYSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid (CID 115521442) is 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is O=C(NCCCCC(F)(F)F)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is YLWGNTANKHSLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)5-1-2-6-16-11(20)17-9-4-3-8(7-9)10(18)19/h3-4,8-9H,1-2,5-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid?
4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 115521442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).