tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid

C42H52N4O12 — CID 165101300

About tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid

tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid (PubChem CID 165101300) has the molecular formula C42H52N4O12 and a molecular weight of 804.89 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid
• PubChem CID: 165101300
• Molecular Formula: C42H52N4O12
• Molecular Weight: 804.89 g/mol
• Exact Mass: 804.36
• IUPAC Name: tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C23H30N2O6.C19H22N2O6/c1-23(2,3)31-20(27)11-13-30-12-5-7-15-6-4-8-16-17(15)14-25(22(16)29)18-9-10-19(26)24-21(18)28;22-16-7-6-15(18(25)20-16)21-11-14-12(3-1-5-13(14)19(21)26)4-2-9-27-10-8-17(23)24/h4,6,8,18H,5,7,9-14H2,1-3H3,(H,24,26,28);1,3,5,15H,2,4,6-11H2,(H,23,24)(H,20,22,25)
• InChIKey: YJEQAIIRHBBSKA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 215.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.89
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid?

The IUPAC name of tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid (CID 165101300) is tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid.

What is the SMILES notation for tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid?

The canonical SMILES for tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid is CC(C)(C)OC(=O)CCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid?

The InChIKey is YJEQAIIRHBBSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6.C19H22N2O6/c1-23(2,3)31-20(27)11-13-30-12-5-7-15-6-4-8-16-17(15)14-25(22(16)29)18-9-10-19(26)24-21(18)28;22-16-7-6-15(18(25)20-16)21-11-14-12(3-1-5-13(14)19(21)26)4-2-9-27-10-8-17(23)24/h4,6,8,18H,5,7,9-14H2,1-3H3,(H,24,26,28);1,3,5,15H,2,4,6-11H2,(H,23,24)(H,20,22,25).

What are the key properties of tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid?

tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid has a molecular weight of 804.89 g/mol, XLogP of 3.00, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid is sourced from PubChem (CID 165101300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).