methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

C21H22N4O8 — CID 166429544

About methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 166429544) has the molecular formula C21H22N4O8 and a molecular weight of 458.43 g/mol. Its IUPAC name is methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 166429544
• Molecular Formula: C21H22N4O8
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.14
• IUPAC Name: methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CC(O)CN1CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C21H22N4O8/c1-33-21(32)15-7-11(26)8-24(15)9-17(28)22-10-2-3-12-13(6-10)20(31)25(19(12)30)14-4-5-16(27)23-18(14)29/h2-3,6,11,14-15,26H,4-5,7-9H2,1H3,(H,22,28)(H,23,27,29)
• InChIKey: DMYQBBIKRMHIQO-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate (CID 166429544) is methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1CC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is DMYQBBIKRMHIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O8/c1-33-21(32)15-7-11(26)8-24(15)9-17(28)22-10-2-3-12-13(6-10)20(31)25(19(12)30)14-4-5-16(27)23-18(14)29/h2-3,6,11,14-15,26H,4-5,7-9H2,1H3,(H,22,28)(H,23,27,29).

What are the key properties of methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 458.43 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 166429544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).