bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide

C79H139I3N7O23- — CID 159326385

About bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide

bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide (PubChem CID 159326385) has the molecular formula C79H139I3N7O23- and a molecular weight of 1935.72 g/mol. Its IUPAC name is bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide.

Molecular Properties

• Compound Name: bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide
• PubChem CID: 159326385
• Molecular Formula: C79H139I3N7O23-
• Molecular Weight: 1935.72 g/mol
• Exact Mass: 1934.71
• IUPAC Name: bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)N1C(C(=O)O)C[C@@H]2C[C@@H]21.CCOC(=O)C1CC2CC2N1C(=O)OC(C)(C)C.CCOC(=O)C1CC=CN1C(=O)OC(C)(C)C.CCOC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.CCOC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.CNC(=O)C1CC2CC2N1C(=O)OC(C)(C)C.I[I-]I
• InChI: InChI=1S/3C13H21NO4.C12H20N2O3.C12H19NO4.C11H17NO4.5CH4.I3/c3*1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4;1-12(2,3)17-11(16)14-8-5-7(8)6-9(14)10(15)13-4;1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;;;;;;1-3-2/h3*8-10H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3,(H,13,15);6,8-9H,5,7H2,1-4H3;6-8H,4-5H2,1-3H3,(H,13,14);5*1H4;/q;;;;;;;;;;;-1/t2*8-,9-,10?;;;;6-,7-,8?;;;;;;/m00...0....../s1
• InChIKey: NIJJIKLGQKQKCO-FHFXKPSZSA-N
• XLogP: 12.47
• TPSA: 348.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.72
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide?

The IUPAC name of bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide (CID 159326385) is bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide.

What is the SMILES notation for bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide?

The canonical SMILES for bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide is C.C.C.C.C.CC(C)(C)OC(=O)N1C(C(=O)O)C[C@@H]2C[C@@H]21.CCOC(=O)C1CC2CC2N1C(=O)OC(C)(C)C.CCOC(=O)C1CC=CN1C(=O)OC(C)(C)C.CCOC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.CCOC(=O)C1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.CNC(=O)C1CC2CC2N1C(=O)OC(C)(C)C.I[I-]I.

What is the InChIKey of bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide?

The InChIKey is NIJJIKLGQKQKCO-FHFXKPSZSA-N. The full InChI is InChI=1S/3C13H21NO4.C12H20N2O3.C12H19NO4.C11H17NO4.5CH4.I3/c3*1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4;1-12(2,3)17-11(16)14-8-5-7(8)6-9(14)10(15)13-4;1-5-16-10(14)9-7-6-8-13(9)11(15)17-12(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;;;;;;1-3-2/h3*8-10H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3,(H,13,15);6,8-9H,5,7H2,1-4H3;6-8H,4-5H2,1-3H3,(H,13,14);5*1H4;/q;;;;;;;;;;;-1/t2*8-,9-,10?;;;;6-,7-,8?;;;;;;/m00...0....../s1.

What are the key properties of bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide?

bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide has a molecular weight of 1935.72 g/mol, XLogP of 12.47, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide is sourced from PubChem (CID 159326385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).