tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one

C66H83ClF3N15O6 — CID 158901613

About tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one (PubChem CID 158901613) has the molecular formula C66H83ClF3N15O6 and a molecular weight of 1274.94 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one
• PubChem CID: 158901613
• Molecular Formula: C66H83ClF3N15O6
• Molecular Weight: 1274.94 g/mol
• Exact Mass: 1273.63
• IUPAC Name: tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CC2CNCC2C1.CC(C)c1ccc(N=C=O)cc1.CC(C)c1ccc(NC(=O)N2CC3CN(c4ccc(C#N)nn4)CC3C2)cc1.CC(C)c1ccc(NC(=O)N2CC3CNCC3C2)cc1.N#Cc1ccc(Cl)nn1
• InChI: InChI=1S/C21H24N6O.C16H23N3O.C11H20N2O2.C10H11NO.C5H2ClN3.C3H3F3O/c1-14(2)15-3-5-18(6-4-15)23-21(28)27-12-16-10-26(11-17(16)13-27)20-8-7-19(9-22)24-25-20;1-11(2)12-3-5-15(6-4-12)18-16(20)19-9-13-7-17-8-14(13)10-19;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-8(2)9-3-5-10(6-4-9)11-7-12;6-5-2-1-4(3-7)8-9-5;1-2(7)3(4,5)6/h3-8,14,16-17H,10-13H2,1-2H3,(H,23,28);3-6,11,13-14,17H,7-10H2,1-2H3,(H,18,20);8-9,12H,4-7H2,1-3H3;3-6,8H,1-2H3;1-2H;1H3
• InChIKey: JFNDICGBKMGHOE-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 267.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.94
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one?

The IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one (CID 158901613) is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one?

The canonical SMILES for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1CC2CNCC2C1.CC(C)c1ccc(N=C=O)cc1.CC(C)c1ccc(NC(=O)N2CC3CN(c4ccc(C#N)nn4)CC3C2)cc1.CC(C)c1ccc(NC(=O)N2CC3CNCC3C2)cc1.N#Cc1ccc(Cl)nn1.

What is the InChIKey of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one?

The InChIKey is JFNDICGBKMGHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.C16H23N3O.C11H20N2O2.C10H11NO.C5H2ClN3.C3H3F3O/c1-14(2)15-3-5-18(6-4-15)23-21(28)27-12-16-10-26(11-17(16)13-27)20-8-7-19(9-22)24-25-20;1-11(2)12-3-5-15(6-4-12)18-16(20)19-9-13-7-17-8-14(13)10-19;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-8(2)9-3-5-10(6-4-9)11-7-12;6-5-2-1-4(3-7)8-9-5;1-2(7)3(4,5)6/h3-8,14,16-17H,10-13H2,1-2H3,(H,23,28);3-6,11,13-14,17H,7-10H2,1-2H3,(H,18,20);8-9,12H,4-7H2,1-3H3;3-6,8H,1-2H3;1-2H;1H3.

What are the key properties of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one?

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one has a molecular weight of 1274.94 g/mol, XLogP of 11.55, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;6-chloropyridazine-3-carbonitrile;2-(6-cyanopyridazin-3-yl)-N-(4-propan-2-ylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;1-isocyanato-4-propan-2-ylbenzene;N-(4-propan-2-ylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).