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

C27H30FN3O4S — CID 163919229

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

4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 163919229) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
• PubChem CID: 163919229
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(Sc1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H30FN3O4S/c1-27(2,3)35-26(33)30-12-11-21-24(30)23(36-22-14-29-20-13-18(28)9-10-19(20)22)15-31(21)25(32)34-16-17-7-5-4-6-8-17/h4-10,13-14,21,23-24,29H,11-12,15-16H2,1-3H3/t21-,23?,24+/m1/s1
• InChIKey: QYYSSEFWKYKGCK-NXIFTKICSA-N
• XLogP: 5.80
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 163919229) is 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

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

The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(Sc1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1.

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

The InChIKey is QYYSSEFWKYKGCK-NXIFTKICSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-27(2,3)35-26(33)30-12-11-21-24(30)23(36-22-14-29-20-13-18(28)9-10-19(20)22)15-31(21)25(32)34-16-17-7-5-4-6-8-17/h4-10,13-14,21,23-24,29H,11-12,15-16H2,1-3H3/t21-,23?,24+/m1/s1.

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

4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 163919229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).