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

C97H122N18O18 — CID 167691129

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

6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 167691129) has the molecular formula C97H122N18O18 and a molecular weight of 1828.15 g/mol. Its IUPAC name is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 167691129
• Molecular Formula: C97H122N18O18
• Molecular Weight: 1828.15 g/mol
• Exact Mass: 1826.92
• IUPAC Name: 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3ccc4[nH]c(=O)oc4c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CCCN(c3ccc4[nH]c(=O)oc4c3)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2C1.O=c1[nH]c2ccc(N3CCC[C@H]4CNC[C@H]43)cc2o1.O=c1[nH]c2ccc(N3C[C@H]4CCCN[C@H]4C3)cc2o1.O=c1[nH]c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2o1
• InChI: InChI=1S/2C19H25N3O4.C18H23N3O4.2C14H17N3O2.C13H15N3O2/c1-19(2,3)26-18(24)21-10-12-5-4-8-22(15(12)11-21)13-6-7-14-16(9-13)25-17(23)20-14;1-19(2,3)26-18(24)22-8-4-5-12-10-21(11-15(12)22)13-6-7-14-16(9-13)25-17(23)20-14;1-18(2,3)25-17(23)21-9-11-7-20(8-12(11)10-21)13-4-5-14-15(6-13)24-16(22)19-14;18-14-16-11-4-3-10(6-13(11)19-14)17-5-1-2-9-7-15-8-12(9)17;18-14-16-11-4-3-10(6-13(11)19-14)17-7-9-2-1-5-15-12(9)8-17;17-13-15-11-2-1-10(3-12(11)18-13)16-6-8-4-14-5-9(8)7-16/h2*6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,20,23);4-6,11-12H,7-10H2,1-3H3,(H,19,22);2*3-4,6,9,12,15H,1-2,5,7-8H2,(H,16,18);1-3,8-9,14H,4-7H2,(H,15,17)/t2*12-,15+;11-,12+;2*9-,12+;8-,9+/m01.01./s1
• InChIKey: WYPOPALFWIRCJW-KAUURRLKSA-N
• XLogP: 11.73
• TPSA: 420.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 6
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.15
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 167691129) is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

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

The canonical SMILES for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CN(c3ccc4[nH]c(=O)oc4c3)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CCCN(c3ccc4[nH]c(=O)oc4c3)[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2C1.O=c1[nH]c2ccc(N3CCC[C@H]4CNC[C@H]43)cc2o1.O=c1[nH]c2ccc(N3C[C@H]4CCCN[C@H]4C3)cc2o1.O=c1[nH]c2ccc(N3C[C@H]4CNC[C@H]4C3)cc2o1.

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

The InChIKey is WYPOPALFWIRCJW-KAUURRLKSA-N. The full InChI is InChI=1S/2C19H25N3O4.C18H23N3O4.2C14H17N3O2.C13H15N3O2/c1-19(2,3)26-18(24)21-10-12-5-4-8-22(15(12)11-21)13-6-7-14-16(9-13)25-17(23)20-14;1-19(2,3)26-18(24)22-8-4-5-12-10-21(11-15(12)22)13-6-7-14-16(9-13)25-17(23)20-14;1-18(2,3)25-17(23)21-9-11-7-20(8-12(11)10-21)13-4-5-14-15(6-13)24-16(22)19-14;18-14-16-11-4-3-10(6-13(11)19-14)17-5-1-2-9-7-15-8-12(9)17;18-14-16-11-4-3-10(6-13(11)19-14)17-7-9-2-1-5-15-12(9)8-17;17-13-15-11-2-1-10(3-12(11)18-13)16-6-8-4-14-5-9(8)7-16/h2*6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,20,23);4-6,11-12H,7-10H2,1-3H3,(H,19,22);2*3-4,6,9,12,15H,1-2,5,7-8H2,(H,16,18);1-3,8-9,14H,4-7H2,(H,15,17)/t2*12-,15+;11-,12+;2*9-,12+;8-,9+/m01.01./s1.

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

6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 1828.15 g/mol, XLogP of 11.73, 6 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-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-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 167691129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).