ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate

C24H30N2O7 — CID 46789881

IUPACethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H30N2O7/c1-4-32-23(30)16-9-11-25(12-10-16)20(27)14-33-24(31)19(13-15(2)3)26-21(28)17-7-5-6-8-18(17)22(26)29/h5-8,15-16,19H,4,9-14H2,1-3H3
InChIKeyXHKMQPGBCFNHLY-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.04
Rot. Bonds8

About ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 46789881) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID46789881
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Nameethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H30N2O7/c1-4-32-23(30)16-9-11-25(12-10-16)20(27)14-33-24(31)19(13-15(2)3)26-21(28)17-7-5-6-8-18(17)22(26)29/h5-8,15-16,19H,4,9-14H2,1-3H3
InChIKeyXHKMQPGBCFNHLY-UHFFFAOYSA-N
XLogP2.04
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55935212
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408620
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789888
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate (CID 46789881) is ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is XHKMQPGBCFNHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-4-32-23(30)16-9-11-25(12-10-16)20(27)14-33-24(31)19(13-15(2)3)26-21(28)17-7-5-6-8-18(17)22(26)29/h5-8,15-16,19H,4,9-14H2,1-3H3.
What are the key properties of ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46789881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).