4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

C11H15F3N2O4 — CID 107482015

IUPAC4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(3-4-17)10(20)15-8-2-1-7(5-8)9(18)19/h1-2,7-8,17H,3-6H2,(H,15,20)(H,18,19)
InChIKeyHJJVZKOMCOTAQH-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.58
Rot. Bonds5

About 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 107482015) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID107482015
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N(CCO)CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(3-4-17)10(20)15-8-2-1-7(5-8)9(18)19/h1-2,7-8,17H,3-6H2,(H,15,20)(H,18,19)
InChIKeyHJJVZKOMCOTAQH-UHFFFAOYSA-N
XLogP0.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 107482015) is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N(CCO)CC(F)(F)F)C1.
What is the InChIKey of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is HJJVZKOMCOTAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)6-16(3-4-17)10(20)15-8-2-1-7(5-8)9(18)19/h1-2,7-8,17H,3-6H2,(H,15,20)(H,18,19).
What are the key properties of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 107482015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).