[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C19H21N3O7 — CID 5020706

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1CCN(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C19H21N3O7/c1-12-5-8-20(9-6-12)15(23)11-29-16(24)7-10-21-18(25)13-3-2-4-14(22(27)28)17(13)19(21)26/h2-4,12H,5-11H2,1H3
InChIKeyJXWUKWZILGKTCU-UHFFFAOYSA-N
MW403.39 g/mol
LogP1.38
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 5020706) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID5020706
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1CCN(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIInChI=1S/C19H21N3O7/c1-12-5-8-20(9-6-12)15(23)11-29-16(24)7-10-21-18(25)13-3-2-4-14(22(27)28)17(13)19(21)26/h2-4,12H,5-11H2,1H3
InChIKeyJXWUKWZILGKTCU-UHFFFAOYSA-N
XLogP1.38
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate 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-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8521777
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2447855
ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40943624
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 5020706) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is CC1CCN(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JXWUKWZILGKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-12-5-8-20(9-6-12)15(23)11-29-16(24)7-10-21-18(25)13-3-2-4-14(22(27)28)17(13)19(21)26/h2-4,12H,5-11H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 403.39 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 5020706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).