tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C25H30N4O6 — CID 167401121

About tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 167401121) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 167401121
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@@H]2C1
• InChI: InChI=1S/C25H30N4O6/c1-25(2,3)35-24(34)28-11-14-8-9-27(12-15(14)13-28)16-4-5-17-18(10-16)23(33)29(22(17)32)19-6-7-20(30)26-21(19)31/h4-5,10,14-15,19H,6-9,11-13H2,1-3H3,(H,26,30,31)/t14-,15-,19?/m1/s1
• InChIKey: QOZXYCSRSNQCGA-YCQNMSHMSA-N
• XLogP: 1.78
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 167401121) is tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C[C@@H]2C1.

What is the InChIKey of tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is QOZXYCSRSNQCGA-YCQNMSHMSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-24(34)28-11-14-8-9-27(12-15(14)13-28)16-4-5-17-18(10-16)23(33)29(22(17)32)19-6-7-20(30)26-21(19)31/h4-5,10,14-15,19H,6-9,11-13H2,1-3H3,(H,26,30,31)/t14-,15-,19?/m1/s1.

What are the key properties of tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 167401121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).