lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide

C88H133LiN6O24 — CID 158719489

About lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide

lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide (PubChem CID 158719489) has the molecular formula C88H133LiN6O24 and a molecular weight of 1665.99 g/mol. Its IUPAC name is lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide.

Molecular Properties

• Compound Name: lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide
• PubChem CID: 158719489
• Molecular Formula: C88H133LiN6O24
• Molecular Weight: 1665.99 g/mol
• Exact Mass: 1664.95
• IUPAC Name: lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide
• SMILES: C.C1=CCC=C1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)/C=N/[C@H](C)c1ccccc1.COC(=O)C(O)OC.COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1.COC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C.COC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.C[C@@H](N)c1ccccc1.[Li+].[OH-]
• InChI: InChI=1S/C16H19NO2.C13H21NO4.C12H19NO4.C11H13NO2.C10H18O5.C8H13NO2.C8H11N.C5H6.C4H8O4.CH4.Li.H2O/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2;1-13(2,3)18-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4;1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15;1-9(12-8-11(13)14-2)10-6-4-3-5-7-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-11-8(10)7-5-2-3-6(4-5)9-7;1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;1-7-3(5)4(6)8-2;;;/h3-9,11,13-15H,10H2,1-2H3;8-10H,5-7H2,1-4H3;7-9H,4-6H2,1-3H3,(H,14,15);3-9H,1-2H3;1-6H3;5-7,9H,2-4H2,1H3;2-7H,9H2,1H3;1-4H,5H2;3,5H,1-2H3;1H4;;1H2/q;;;;;;;;;;+1;/p-1/b;;;12-8+;;;;;;;;/t11-,13+,14-,15+;8-,9+,10-;7-,8+,9-;9-;;5-,6+,7-;7-;;;;;/m1001.01...../s1
• InChIKey: IJSPDHOIGFZRAP-CMOMTZBQSA-M
• XLogP: 11.32
• TPSA: 402.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.99
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide?

The IUPAC name of lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide (CID 158719489) is lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide.

What is the SMILES notation for lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide?

The canonical SMILES for lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide is C.C1=CCC=C1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)/C=N/[C@H](C)c1ccccc1.COC(=O)C(O)OC.COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1.COC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OC(C)(C)C.COC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.C[C@@H](N)c1ccccc1.[Li+].[OH-].

What is the InChIKey of lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide?

The InChIKey is IJSPDHOIGFZRAP-CMOMTZBQSA-M. The full InChI is InChI=1S/C16H19NO2.C13H21NO4.C12H19NO4.C11H13NO2.C10H18O5.C8H13NO2.C8H11N.C5H6.C4H8O4.CH4.Li.H2O/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2;1-13(2,3)18-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4;1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15;1-9(12-8-11(13)14-2)10-6-4-3-5-7-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-11-8(10)7-5-2-3-6(4-5)9-7;1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;1-7-3(5)4(6)8-2;;;/h3-9,11,13-15H,10H2,1-2H3;8-10H,5-7H2,1-4H3;7-9H,4-6H2,1-3H3,(H,14,15);3-9H,1-2H3;1-6H3;5-7,9H,2-4H2,1H3;2-7H,9H2,1H3;1-4H,5H2;3,5H,1-2H3;1H4;;1H2/q;;;;;;;;;;+1;/p-1/b;;;12-8+;;;;;;;;/t11-,13+,14-,15+;8-,9+,10-;7-,8+,9-;9-;;5-,6+,7-;7-;;;;;/m1001.01...../s1.

What are the key properties of lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide?

lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide has a molecular weight of 1665.99 g/mol, XLogP of 11.32, 12 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-O-tert-butyl 3-O-methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;cyclopenta-1,3-diene;methane;methyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate;methyl 2-hydroxy-2-methoxyacetate;methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate;methyl 2-[(1R)-1-phenylethyl]iminoacetate;(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;(1R)-1-phenylethanamine;hydroxide is sourced from PubChem (CID 158719489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).