(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid

C9H11F3N2O4 — CID 114131125

IUPAC(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CC(F)(F)F)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H11F3N2O4/c1-5(4-9(10,11)12)13-8(18)14-6(15)2-3-7(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,13,14,15,18)/b3-2+
InChIKeyGZMYLVQGXWEMEE-NSCUHMNNSA-N
MW268.19 g/mol
LogP0.79
Rot. Bonds4

About (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid (PubChem CID 114131125) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid
PubChem CID114131125
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CC(F)(F)F)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H11F3N2O4/c1-5(4-9(10,11)12)13-8(18)14-6(15)2-3-7(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,13,14,15,18)/b3-2+
InChIKeyGZMYLVQGXWEMEE-NSCUHMNNSA-N
XLogP0.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.79
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 (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid (CID 114131125) is (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid is CC(CC(F)(F)F)NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is GZMYLVQGXWEMEE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c1-5(4-9(10,11)12)13-8(18)14-6(15)2-3-7(16)17/h2-3,5H,4H2,1H3,(H,16,17)(H2,13,14,15,18)/b3-2+.
What are the key properties of (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 268.19 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 114131125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).