(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H22FN3O4 — CID 11910633

About (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910633) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 11910633
• Molecular Formula: C19H22FN3O4
• Molecular Weight: 375.40 g/mol
• Exact Mass: 375.16
• IUPAC Name: (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
• InChI: InChI=1S/C19H22FN3O4/c1-4-8(2)23-16(25)13-14(17(23)26)19(22-15(13)9(3)24)11-7-10(20)5-6-12(11)21-18(19)27/h5-9,13-15,22,24H,4H2,1-3H3,(H,21,27)/t8-,9+,13-,14-,15+,19-/m0/s1
• InChIKey: IXUGXRFAPZBLMB-ZHUCMLQESA-N
• XLogP: 0.73
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.40
LogP ≤ 5	0.73
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 (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 11910633) is (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CC[C@H](C)N1C(=O)[C@@H]2[C@@H]([C@@H](C)O)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O.

What is the InChIKey of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is IXUGXRFAPZBLMB-ZHUCMLQESA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-4-8(2)23-16(25)13-14(17(23)26)19(22-15(13)9(3)24)11-7-10(20)5-6-12(11)21-18(19)27/h5-9,13-15,22,24H,4H2,1-3H3,(H,21,27)/t8-,9+,13-,14-,15+,19-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 375.40 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).