3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C24H20FN3O7 — CID 41074004

About 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 41074004) has the molecular formula C24H20FN3O7 and a molecular weight of 481.44 g/mol. Its IUPAC name is 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 41074004
• Molecular Formula: C24H20FN3O7
• Molecular Weight: 481.44 g/mol
• Exact Mass: 481.13
• IUPAC Name: 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21
• InChI: InChI=1S/C24H20FN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15-,19-,20+,24-/m1/s1
• InChIKey: IGLWMBUEXFZYNE-BNVGKWPLSA-N
• XLogP: 1.34
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
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 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 41074004) is 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21.

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

The InChIKey is IGLWMBUEXFZYNE-BNVGKWPLSA-N. The full InChI is InChI=1S/C24H20FN3O7/c25-12-2-3-14-13(8-12)24(23(33)26-14)20-19(15(27-24)4-6-18(29)30)21(31)28(22(20)32)9-11-1-5-16-17(7-11)35-10-34-16/h1-3,5,7-8,15,19-20,27H,4,6,9-10H2,(H,26,33)(H,29,30)/t15-,19-,20+,24-/m1/s1.

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

3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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 481.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-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 41074004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).