tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C59H79N9O12 — CID 167685502

About tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 167685502) has the molecular formula C59H79N9O12 and a molecular weight of 1106.33 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 167685502
• Molecular Formula: C59H79N9O12
• Molecular Weight: 1106.33 g/mol
• Exact Mass: 1105.58
• IUPAC Name: tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: Cn1c(=O)oc2cc(N3CCC[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]43)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CCCN(C(=O)OC(C)(C)C)[C@H]4C3)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)ccc21
• InChI: InChI=1S/2C20H27N3O4.C19H25N3O4/c1-20(2,3)27-19(25)22-11-13-6-5-9-23(16(13)12-22)14-7-8-15-17(10-14)26-18(24)21(15)4;1-20(2,3)27-19(25)23-9-5-6-13-11-22(12-16(13)23)14-7-8-15-17(10-14)26-18(24)21(15)4;1-19(2,3)26-18(24)22-10-12-8-21(9-13(12)11-22)14-5-6-15-16(7-14)25-17(23)20(15)4/h2*7-8,10,13,16H,5-6,9,11-12H2,1-4H3;5-7,12-13H,8-11H2,1-4H3/t2*13-,16+;12-,13+/m01./s1
• InChIKey: WDQNMFMFNSFZEZ-SDEPPZMYSA-N
• XLogP: 8.37
• TPSA: 203.76 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.33
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 167685502) is tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

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

The canonical SMILES for tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cn1c(=O)oc2cc(N3CCC[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]43)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CCCN(C(=O)OC(C)(C)C)[C@H]4C3)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)ccc21.

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

The InChIKey is WDQNMFMFNSFZEZ-SDEPPZMYSA-N. The full InChI is InChI=1S/2C20H27N3O4.C19H25N3O4/c1-20(2,3)27-19(25)22-11-13-6-5-9-23(16(13)12-22)14-7-8-15-17(10-14)26-18(24)21(15)4;1-20(2,3)27-19(25)23-9-5-6-13-11-22(12-16(13)23)14-7-8-15-17(10-14)26-18(24)21(15)4;1-19(2,3)26-18(24)22-10-12-8-21(9-13(12)11-22)14-5-6-15-16(7-14)25-17(23)20(15)4/h2*7-8,10,13,16H,5-6,9,11-12H2,1-4H3;5-7,12-13H,8-11H2,1-4H3/t2*13-,16+;12-,13+/m01./s1.

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

tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 1106.33 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 167685502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).