3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C22H27N3O5 — CID 11910141

About 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 11910141) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 11910141
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CCC(=O)O)C(=O)Nc2c1ccc(C)c2C
• InChI: InChI=1S/C22H27N3O5/c1-4-5-10-25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-11(2)12(3)18(13)23-21(22)30/h6-7,14,16-17,24H,4-5,8-10H2,1-3H3,(H,23,30)(H,26,27)/t14-,16-,17+,22+/m1/s1
• InChIKey: BBCUDCJPHRPQOY-SKGWCBBHSA-N
• XLogP: 1.69
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The IUPAC name of 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 11910141) is 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The canonical SMILES for 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2CCC(=O)O)C(=O)Nc2c1ccc(C)c2C.

What is the InChIKey of 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The InChIKey is BBCUDCJPHRPQOY-SKGWCBBHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-5-10-25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-11(2)12(3)18(13)23-21(22)30/h6-7,14,16-17,24H,4-5,8-10H2,1-3H3,(H,23,30)(H,26,27)/t14-,16-,17+,22+/m1/s1.

What are the key properties of 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,3aR,6aS)-5-butyl-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 11910141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).