4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate

C41H56N4O11 — CID 162059182

About 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate

4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate (PubChem CID 162059182) has the molecular formula C41H56N4O11 and a molecular weight of 780.92 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
• PubChem CID: 162059182
• Molecular Formula: C41H56N4O11
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.39
• IUPAC Name: 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@@H](CO)CN2C(=O)OCc1ccccc1.COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]12
• InChI: InChI=1S/C21H28N2O6.C20H28N2O5/c1-21(2,3)29-20(26)22-11-10-16-17(22)15(18(24)27-4)12-23(16)19(25)28-13-14-8-6-5-7-9-14;1-20(2,3)27-19(25)21-10-9-16-17(21)15(12-23)11-22(16)18(24)26-13-14-7-5-4-6-8-14/h5-9,15-17H,10-13H2,1-4H3;4-8,15-17,23H,9-13H2,1-3H3/t15-,16+,17+;15-,16-,17-/m01/s1
• InChIKey: YZPCZSJBYVHLEX-DOHIDMCLSA-N
• XLogP: 5.43
• TPSA: 164.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate?

The IUPAC name of 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate (CID 162059182) is 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate.

What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate?

The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1[C@@H](CO)CN2C(=O)OCc1ccccc1.COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]12.

What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate?

The InChIKey is YZPCZSJBYVHLEX-DOHIDMCLSA-N. The full InChI is InChI=1S/C21H28N2O6.C20H28N2O5/c1-21(2,3)29-20(26)22-11-10-16-17(22)15(18(24)27-4)12-23(16)19(25)28-13-14-8-6-5-7-9-14;1-20(2,3)27-19(25)21-10-9-16-17(21)15(12-23)11-22(16)18(24)26-13-14-7-5-4-6-8-14/h5-9,15-17H,10-13H2,1-4H3;4-8,15-17,23H,9-13H2,1-3H3/t15-,16+,17+;15-,16-,17-/m01/s1.

What are the key properties of 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate?

4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate has a molecular weight of 780.92 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-tert-butyl (3aR,6S,6aR)-6-(hydroxymethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate is sourced from PubChem (CID 162059182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).