(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid

C7H8F2N2O4 — CID 115407543

IUPAC(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)F
InChIInChI=1S/C7H8F2N2O4/c8-4(9)3-10-7(15)11-5(12)1-2-6(13)14/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)/b2-1+
InChIKeyUONYRMCEYGBZDV-OWOJBTEDSA-N
MW222.15 g/mol
LogP-0.28
Rot. Bonds4

About (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 115407543) has the molecular formula C7H8F2N2O4 and a molecular weight of 222.15 g/mol. Its IUPAC name is (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID115407543
Molecular FormulaC7H8F2N2O4
Molecular Weight222.15 g/mol
Exact Mass222.05
IUPAC Name(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)F
InChIInChI=1S/C7H8F2N2O4/c8-4(9)3-10-7(15)11-5(12)1-2-6(13)14/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)/b2-1+
InChIKeyUONYRMCEYGBZDV-OWOJBTEDSA-N
XLogP-0.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 5-0.28
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-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 115407543) is (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCC(F)F.
What is the InChIKey of (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is UONYRMCEYGBZDV-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8F2N2O4/c8-4(9)3-10-7(15)11-5(12)1-2-6(13)14/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)/b2-1+.
What are the key properties of (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 222.15 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2-difluoroethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115407543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).