ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate

C18H19N3O9 — CID 55304766

IUPACethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H19N3O9/c1-2-29-14(23)7-4-8-19-13(22)10-30-15(24)9-20-17(25)11-5-3-6-12(21(27)28)16(11)18(20)26/h3,5-6H,2,4,7-10H2,1H3,(H,19,22)
InChIKeyXEIZSZLRAIWPIE-UHFFFAOYSA-N
MW421.36 g/mol
LogP0.19
Rot. Bonds10

About ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate (PubChem CID 55304766) has the molecular formula C18H19N3O9 and a molecular weight of 421.36 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
PubChem CID55304766
Molecular FormulaC18H19N3O9
Molecular Weight421.36 g/mol
Exact Mass421.11
IUPAC Nameethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H19N3O9/c1-2-29-14(23)7-4-8-19-13(22)10-30-15(24)9-20-17(25)11-5-3-6-12(21(27)28)16(11)18(20)26/h3,5-6H,2,4,7-10H2,1H3,(H,19,22)
InChIKeyXEIZSZLRAIWPIE-UHFFFAOYSA-N
XLogP0.19
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate 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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7903395
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate (CID 55304766) is ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate?
The InChIKey is XEIZSZLRAIWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O9/c1-2-29-14(23)7-4-8-19-13(22)10-30-15(24)9-20-17(25)11-5-3-6-12(21(27)28)16(11)18(20)26/h3,5-6H,2,4,7-10H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate has a molecular weight of 421.36 g/mol, XLogP of 0.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 55304766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).