tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate

C53H79N9O9 — CID 167678051

About tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 167678051) has the molecular formula C53H79N9O9 and a molecular weight of 986.27 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 167678051
• Molecular Formula: C53H79N9O9
• Molecular Weight: 986.27 g/mol
• Exact Mass: 985.60
• IUPAC Name: tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3ccc(N)c(O)c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(N)c(O)c3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2N(c3ccc(N)c(O)c3)CCC[C@@]2(C)C1
• InChI: InChI=1S/C19H29N3O3.2C17H25N3O3/c1-18(2,3)25-17(24)21-11-16-19(4,12-21)8-5-9-22(16)13-6-7-14(20)15(23)10-13;1-17(2,3)23-16(22)20-9-11-7-19(8-12(11)10-20)13-4-5-14(18)15(21)6-13;1-17(2,3)23-16(22)20-7-6-11-9-19(10-14(11)20)12-4-5-13(18)15(21)8-12/h6-7,10,16,23H,5,8-9,11-12,20H2,1-4H3;4-6,11-12,21H,7-10,18H2,1-3H3;4-5,8,11,14,21H,6-7,9-10,18H2,1-3H3/t16-,19+;11-,12+;11-,14+/m1.1/s1
• InChIKey: VCLSNGDCKVYFLE-HQGPWDINSA-N
• XLogP: 7.90
• TPSA: 237.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.27
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 167678051) is tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3ccc(N)c(O)c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(N)c(O)c3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2N(c3ccc(N)c(O)c3)CCC[C@@]2(C)C1.

What is the InChIKey of tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is VCLSNGDCKVYFLE-HQGPWDINSA-N. The full InChI is InChI=1S/C19H29N3O3.2C17H25N3O3/c1-18(2,3)25-17(24)21-11-16-19(4,12-21)8-5-9-22(16)13-6-7-14(20)15(23)10-13;1-17(2,3)23-16(22)20-9-11-7-19(8-12(11)10-20)13-4-5-14(18)15(21)6-13;1-17(2,3)23-16(22)20-7-6-11-9-19(10-14(11)20)12-4-5-13(18)15(21)8-12/h6-7,10,16,23H,5,8-9,11-12,20H2,1-4H3;4-6,11-12,21H,7-10,18H2,1-3H3;4-5,8,11,14,21H,6-7,9-10,18H2,1-3H3/t16-,19+;11-,12+;11-,14+/m1.1/s1.

What are the key properties of tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate?

tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 986.27 g/mol, XLogP of 7.90, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,6aR)-2-(4-amino-3-hydroxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aR)-5-(4-amino-3-hydroxyphenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (4aS,7aS)-1-(4-amino-3-hydroxyphenyl)-4a-methyl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 167678051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).