4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid

C8H9F3N2O4 — CID 76988405

IUPAC4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)3-4-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17)
InChIKeyURIYIFNGTBUNEA-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.41
Rot. Bonds4

About 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid

4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid (PubChem CID 76988405) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid
PubChem CID76988405
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)3-4-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17)
InChIKeyURIYIFNGTBUNEA-UHFFFAOYSA-N
XLogP0.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid (CID 76988405) is 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NCCC(F)(F)F.
What is the InChIKey of 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid?
The InChIKey is URIYIFNGTBUNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c9-8(10,11)3-4-12-7(17)13-5(14)1-2-6(15)16/h1-2H,3-4H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid?
4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid has a molecular weight of 254.16 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 76988405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).