2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C25H31N3O9 — CID 69248230

About 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69248230) has the molecular formula C25H31N3O9 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69248230
• Molecular Formula: C25H31N3O9
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.21
• IUPAC Name: 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CCO
• InChI: InChI=1S/C15H14N2O5.C10H17NO4/c18-8-7-16-12(19)6-5-11(15(16)22)17-13(20)9-3-1-2-4-10(9)14(17)21;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h1-4,11,18H,5-8H2;7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.0/s1
• InChIKey: GCEFEYFIHXJXRV-ZLTKDMPESA-N
• XLogP: 1.26
• TPSA: 161.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 69248230) is 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CCO.

What is the InChIKey of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GCEFEYFIHXJXRV-ZLTKDMPESA-N. The full InChI is InChI=1S/C15H14N2O5.C10H17NO4/c18-8-7-16-12(19)6-5-11(15(16)22)17-13(20)9-3-1-2-4-10(9)14(17)21;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h1-4,11,18H,5-8H2;7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.0/s1.

What are the key properties of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69248230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).