3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

C20H24FN4O4+ — CID 11910058

About 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 11910058) has the molecular formula C20H24FN4O4+ and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 11910058
• Molecular Formula: C20H24FN4O4+
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.18
• IUPAC Name: 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide
• SMILES: CCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
• InChI: InChI=1S/C20H23FN4O4/c1-2-3-8-25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-9-10(21)4-5-12(11)23-19(20)29/h4-5,9,13,15-16,24H,2-3,6-8H2,1H3,(H2,22,26)(H,23,29)/p+1/t13-,15+,16-,20+/m0/s1
• InChIKey: MLSCSGIKTCSREV-NCLAMWEWSA-O
• XLogP: -0.41
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?

The IUPAC name of 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide (CID 11910058) is 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide.

What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?

The canonical SMILES for 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is CCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O.

What is the InChIKey of 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is MLSCSGIKTCSREV-NCLAMWEWSA-O. The full InChI is InChI=1S/C20H23FN4O4/c1-2-3-8-25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-9-10(21)4-5-12(11)23-19(20)29/h4-5,9,13,15-16,24H,2-3,6-8H2,1H3,(H2,22,26)(H,23,29)/p+1/t13-,15+,16-,20+/m0/s1.

What are the key properties of 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide?

3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 403.43 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,3aR,6aS)-5-butyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 11910058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).