1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C29H32FN3O6 — CID 143960712

About 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 143960712) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
• PubChem CID: 143960712
• Molecular Formula: C29H32FN3O6
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
• SMILES: CC(=O)OC1CN(C(=O)OC(C)(C)C)[C@@H]2C(c3c[nH]c4cc(F)ccc34)CN(C(=O)OCc3ccccc3)[C@H]12
• InChI: InChI=1S/C29H32FN3O6/c1-17(34)38-24-15-33(28(36)39-29(2,3)4)25-22(21-13-31-23-12-19(30)10-11-20(21)23)14-32(26(24)25)27(35)37-16-18-8-6-5-7-9-18/h5-13,22,24-26,31H,14-16H2,1-4H3/t22?,24?,25-,26-/m1/s1
• InChIKey: NKAJYLIPXWYKNT-OAZXWNPPSA-N
• XLogP: 4.96
• TPSA: 101.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?

The IUPAC name of 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 143960712) is 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?

The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(=O)OC1CN(C(=O)OC(C)(C)C)[C@@H]2C(c3c[nH]c4cc(F)ccc34)CN(C(=O)OCc3ccccc3)[C@H]12.

What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?

The InChIKey is NKAJYLIPXWYKNT-OAZXWNPPSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-17(34)38-24-15-33(28(36)39-29(2,3)4)25-22(21-13-31-23-12-19(30)10-11-20(21)23)14-32(26(24)25)27(35)37-16-18-8-6-5-7-9-18/h5-13,22,24-26,31H,14-16H2,1-4H3/t22?,24?,25-,26-/m1/s1.

What are the key properties of 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?

1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 143960712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).