3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid

C25H20N2O7 — CID 124647192

About 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid

3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid (PubChem CID 124647192) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid
• PubChem CID: 124647192
• Molecular Formula: C25H20N2O7
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.13
• IUPAC Name: 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid
• SMILES: CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(N[C@@H]3CCC(=O)O)C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C25H20N2O7/c1-12(28)13-6-8-14(9-7-13)27-23(33)19-17(10-11-18(29)30)26-25(20(19)24(27)34)21(31)15-4-2-3-5-16(15)22(25)32/h2-9,17,19-20,26H,10-11H2,1H3,(H,29,30)/t17-,19-,20+/m1/s1
• InChIKey: QEKFYMXPIINLFR-RLLQIKCJSA-N
• XLogP: 1.65
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid?

The IUPAC name of 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid (CID 124647192) is 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid?

The canonical SMILES for 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid is CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(N[C@@H]3CCC(=O)O)C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid?

The InChIKey is QEKFYMXPIINLFR-RLLQIKCJSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-12(28)13-6-8-14(9-7-13)27-23(33)19-17(10-11-18(29)30)26-25(20(19)24(27)34)21(31)15-4-2-3-5-16(15)22(25)32/h2-9,17,19-20,26H,10-11H2,1H3,(H,29,30)/t17-,19-,20+/m1/s1.

What are the key properties of 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid?

3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid has a molecular weight of 460.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3aR,6aS)-5-(4-acetylphenyl)-1',3',4,6-tetraoxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,2'-indene]-1-yl]propanoic acid is sourced from PubChem (CID 124647192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).