ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate

C20H29N3O7 — CID 55398630

IUPACethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C20H29N3O7/c1-2-29-20(28)22-9-7-13(8-10-22)21-16(24)12-30-17(25)11-23-18(26)14-5-3-4-6-15(14)19(23)27/h13-15H,2-12H2,1H3,(H,21,24)
InChIKeyJYEUSAZPFDBOEC-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.44
Rot. Bonds6

About ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate (PubChem CID 55398630) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate
PubChem CID55398630
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Nameethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C20H29N3O7/c1-2-29-20(28)22-9-7-13(8-10-22)21-16(24)12-30-17(25)11-23-18(26)14-5-3-4-6-15(14)19(23)27/h13-15H,2-12H2,1H3,(H,21,24)
InChIKeyJYEUSAZPFDBOEC-UHFFFAOYSA-N
XLogP0.44
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906700
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7813451
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906777
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 3985318
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403884
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7902281
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648
ethyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]piperidine-1-carboxylate
CID 110689912
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate (CID 55398630) is ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)CC1.
What is the InChIKey of ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate?
The InChIKey is JYEUSAZPFDBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-2-29-20(28)22-9-7-13(8-10-22)21-16(24)12-30-17(25)11-23-18(26)14-5-3-4-6-15(14)19(23)27/h13-15H,2-12H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55398630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).