ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate

C15H19FN2O4 — CID 108570798

IUPACethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C15H19FN2O4/c1-2-22-14(20)8-7-13(19)17-9-10-18-15(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,19)(H,18,21)
InChIKeyXETDBKVUBITUMH-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.01
Rot. Bonds8

About ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate

ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate (PubChem CID 108570798) has the molecular formula C15H19FN2O4 and a molecular weight of 310.32 g/mol. Its IUPAC name is ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
PubChem CID108570798
Molecular FormulaC15H19FN2O4
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Nameethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C15H19FN2O4/c1-2-22-14(20)8-7-13(19)17-9-10-18-15(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,19)(H,18,21)
InChIKeyXETDBKVUBITUMH-UHFFFAOYSA-N
XLogP1.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate 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

ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
N-[2-(4-chlorobutanoylamino)ethyl]-2-fluorobenzamide
CID 108570802
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012
2-fluoro-N-[2-[[2-(methylamino)acetyl]amino]ethyl]benzamide
CID 119742065
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
2-fluoro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163327
N-[2-(3-aminobutanoylamino)ethyl]-2-fluorobenzamide;hydrochloride
CID 119742068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate (CID 108570798) is ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCNC(=O)c1ccccc1F.
What is the InChIKey of ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate?
The InChIKey is XETDBKVUBITUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-2-22-14(20)8-7-13(19)17-9-10-18-15(21)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate?
ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate has a molecular weight of 310.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-fluorobenzoyl)amino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 108570798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).