[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C13H13FN2O4 — CID 9333956

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-13(19)20-8-12(18)16-7-11(15)17/h1-6H,7-8H2,(H2,15,17)(H,16,18)/b6-3+
InChIKeyIBVAXGWHSLSRQE-ZZXKWVIFSA-N
MW280.26 g/mol
LogP-0.02
Rot. Bonds6

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 9333956) has the molecular formula C13H13FN2O4 and a molecular weight of 280.26 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID9333956
Molecular FormulaC13H13FN2O4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESNC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-13(19)20-8-12(18)16-7-11(15)17/h1-6H,7-8H2,(H2,15,17)(H,16,18)/b6-3+
InChIKeyIBVAXGWHSLSRQE-ZZXKWVIFSA-N
XLogP-0.02
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333809
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2468066
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552580
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767169

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 9333956) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is NC(=O)CNC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is IBVAXGWHSLSRQE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-13(19)20-8-12(18)16-7-11(15)17/h1-6H,7-8H2,(H2,15,17)(H,16,18)/b6-3+.
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 280.26 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9333956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).