sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane

C137H185F3N11NaO36 — CID 161070907

About sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane

sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane (PubChem CID 161070907) has the molecular formula C137H185F3N11NaO36 and a molecular weight of 2642.01 g/mol. Its IUPAC name is sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane.

Molecular Properties

• Compound Name: sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane
• PubChem CID: 161070907
• Molecular Formula: C137H185F3N11NaO36
• Molecular Weight: 2642.01 g/mol
• Exact Mass: 2640.28
• IUPAC Name: sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane
• SMILES: C.C1CCOC1.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CN.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CO.CCOC(=O)c1cn(C[C@H]2C3CCC(CC3)N2C(=O)OC(C)(C)C)c(C(=O)OCC)c(OCc2ccccc2)c1=O.CCOC(=O)c1occ(C(=O)OCC)c(=O)c1OCc1ccccc1.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=CO[O-].[Na+]
• InChI: InChI=1S/C31H40N2O8.C22H20F3N3O4.C21H26N2O4.C18H18O7.C13H24N2O2.C13H21NO4.C13H23NO3.C4H8O.CH2O3.CH4.Na/c1-6-38-28(35)23-17-32(18-24-21-13-15-22(16-14-21)33(24)30(37)41-31(3,4)5)25(29(36)39-7-2)27(26(23)34)40-19-20-11-9-8-10-12-20;23-11-5-15(24)13(16(25)6-11)7-26-21(31)14-8-27-9-17-10-1-3-12(4-2-10)28(17)22(32)18(27)20(30)19(14)29;1-21(2,3)27-20(26)23-14-10-8-13(9-11-14)17(23)12-22-18(24)15-6-4-5-7-16(15)19(22)25;1-3-22-17(20)13-11-25-16(18(21)23-4-2)15(14(13)19)24-10-12-8-6-5-7-9-12;1-13(2,3)17-12(16)15-10-6-4-9(5-7-10)11(15)8-14;1-13(2,3)18-12(17)14-9-6-4-8(5-7-9)10(14)11(15)16;1-13(2,3)17-12(16)14-10-6-4-9(5-7-10)11(14)8-15;1-2-4-5-3-1;2-1-4-3;;/h8-12,17,21-22,24H,6-7,13-16,18-19H2,1-5H3;5-6,8,10,12,17,30H,1-4,7,9H2,(H,26,31);4-7,13-14,17H,8-12H2,1-3H3;5-9,11H,3-4,10H2,1-2H3;9-11H,4-8,14H2,1-3H3;8-10H,4-7H2,1-3H3,(H,15,16);9-11,15H,4-8H2,1-3H3;1-4H2;1,3H;1H4;/q;;;;;;;;;;+1/p-1/t21?,22?,24-;10?,12?,17-;13?,14?,17-;;9?,10?,11-;8?,9?,10-;9?,10?,11-;;;;/m000.010..../s1
• InChIKey: UEQIMDBDIODVGC-KGVXAROXSA-M
• XLogP: 16.69
• TPSA: 594.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2642.01
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane?

The IUPAC name of sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane (CID 161070907) is sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane.

What is the SMILES notation for sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane?

The canonical SMILES for sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane is C.C1CCOC1.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CN.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CO.CCOC(=O)c1cn(C[C@H]2C3CCC(CC3)N2C(=O)OC(C)(C)C)c(C(=O)OCC)c(OCc2ccccc2)c1=O.CCOC(=O)c1occ(C(=O)OCC)c(=O)c1OCc1ccccc1.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(CC3)[C@@H]1C2.O=CO[O-].[Na+].

What is the InChIKey of sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane?

The InChIKey is UEQIMDBDIODVGC-KGVXAROXSA-M. The full InChI is InChI=1S/C31H40N2O8.C22H20F3N3O4.C21H26N2O4.C18H18O7.C13H24N2O2.C13H21NO4.C13H23NO3.C4H8O.CH2O3.CH4.Na/c1-6-38-28(35)23-17-32(18-24-21-13-15-22(16-14-21)33(24)30(37)41-31(3,4)5)25(29(36)39-7-2)27(26(23)34)40-19-20-11-9-8-10-12-20;23-11-5-15(24)13(16(25)6-11)7-26-21(31)14-8-27-9-17-10-1-3-12(4-2-10)28(17)22(32)18(27)20(30)19(14)29;1-21(2,3)27-20(26)23-14-10-8-13(9-11-14)17(23)12-22-18(24)15-6-4-5-7-16(15)19(22)25;1-3-22-17(20)13-11-25-16(18(21)23-4-2)15(14(13)19)24-10-12-8-6-5-7-9-12;1-13(2,3)17-12(16)15-10-6-4-9(5-7-10)11(15)8-14;1-13(2,3)18-12(17)14-9-6-4-8(5-7-9)10(14)11(15)16;1-13(2,3)17-12(16)14-10-6-4-9(5-7-10)11(14)8-15;1-2-4-5-3-1;2-1-4-3;;/h8-12,17,21-22,24H,6-7,13-16,18-19H2,1-5H3;5-6,8,10,12,17,30H,1-4,7,9H2,(H,26,31);4-7,13-14,17H,8-12H2,1-3H3;5-9,11H,3-4,10H2,1-2H3;9-11H,4-8,14H2,1-3H3;8-10H,4-7H2,1-3H3,(H,15,16);9-11,15H,4-8H2,1-3H3;1-4H2;1,3H;1H4;/q;;;;;;;;;;+1/p-1/t21?,22?,24-;10?,12?,17-;13?,14?,17-;;9?,10?,11-;8?,9?,10-;9?,10?,11-;;;;/m000.010..../s1.

What are the key properties of sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane?

sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane has a molecular weight of 2642.01 g/mol, XLogP of 16.69, 25 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (3R)-3-(aminomethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate;diethyl 1-[[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octan-3-yl]methyl]-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxylate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid;oxido formate;oxolane is sourced from PubChem (CID 161070907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).