dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane

C101H153Cl2Cs2F12N23O27S2 — CID 167653294

About dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane

dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane (PubChem CID 167653294) has the molecular formula C101H153Cl2Cs2F12N23O27S2 and a molecular weight of 2750.29 g/mol. Its IUPAC name is dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane
• PubChem CID: 167653294
• Molecular Formula: C101H153Cl2Cs2F12N23O27S2
• Molecular Weight: 2750.29 g/mol
• Exact Mass: 2747.80
• IUPAC Name: dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane
• SMILES: C.C.C.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(OS(C)(=O)=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1cc([N+](=O)[O-])cn1)C2.CCC(F)(F)F.CO.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.CS(=O)(=O)Cl.Nc1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1.O=CC(F)(F)F.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CC3CCC(C2)N3)c1.O=[N+]([O-])c1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C15H22N4O4.C13H11ClN2O2.C13H23NO5S.C12H15F3N4O2.C12H17F3N4.C12H21NO3.C10H14N4O2.C3H5F3.C3H3N3O2.C2HF3O.CH3ClO2S.CH2O3.CH4O.3CH4.2Cs.H/c1-15(2,3)23-14(20)18-10-4-5-11(18)7-12(6-10)17-9-13(8-16-17)19(21)22;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;13-12(14,15)7-17-8-1-2-9(17)4-10(3-8)18-6-11(5-16-18)19(20)21;13-12(14,15)7-18-9-1-2-10(18)4-11(3-9)19-6-8(16)5-17-19;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;15-14(16)10-5-11-13(6-10)9-3-7-1-2-8(4-9)12-7;1-2-3(4,5)6;7-6(8)3-1-4-5-2-3;3-2(4,5)1-6;1-5(2,3)4;2-1-4-3;1-2;;;;;;/h8-12H,4-7H2,1-3H3;3-7H,1-2H3;9-11H,5-8H2,1-4H3;5-6,8-10H,1-4,7H2;5-6,9-11H,1-4,7,16H2;8-10,14H,4-7H2,1-3H3;5-9,12H,1-4H2;2H2,1H3;1-2H,(H,4,5);1H;1H3;1,3H;2H,1H3;3*1H4;;;/q;;;;;;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: XTOCZAZTRUGUQY-UHFFFAOYSA-M
• XLogP: 12.83
• TPSA: 642.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 15
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2750.29
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane?

The IUPAC name of dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane (CID 167653294) is dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane.

What is the SMILES notation for dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane?

The canonical SMILES for dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane is C.C.C.CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(OS(C)(=O)=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1cc([N+](=O)[O-])cn1)C2.CCC(F)(F)F.CO.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.CS(=O)(=O)Cl.Nc1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1.O=CC(F)(F)F.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C2CC3CCC(C2)N3)c1.O=[N+]([O-])c1cnn(C2CC3CCC(C2)N3CC(F)(F)F)c1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane?

The InChIKey is XTOCZAZTRUGUQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N4O4.C13H11ClN2O2.C13H23NO5S.C12H15F3N4O2.C12H17F3N4.C12H21NO3.C10H14N4O2.C3H5F3.C3H3N3O2.C2HF3O.CH3ClO2S.CH2O3.CH4O.3CH4.2Cs.H/c1-15(2,3)23-14(20)18-10-4-5-11(18)7-12(6-10)17-9-13(8-16-17)19(21)22;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;13-12(14,15)7-17-8-1-2-9(17)4-10(3-8)18-6-11(5-16-18)19(20)21;13-12(14,15)7-18-9-1-2-10(18)4-11(3-9)19-6-8(16)5-17-19;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;15-14(16)10-5-11-13(6-10)9-3-7-1-2-8(4-9)12-7;1-2-3(4,5)6;7-6(8)3-1-4-5-2-3;3-2(4,5)1-6;1-5(2,3)4;2-1-4-3;1-2;;;;;;/h8-12H,4-7H2,1-3H3;3-7H,1-2H3;9-11H,5-8H2,1-4H3;5-6,8-10H,1-4,7H2;5-6,9-11H,1-4,7,16H2;8-10,14H,4-7H2,1-3H3;5-9,12H,1-4H2;2H2,1H3;1-2H,(H,4,5);1H;1H3;1,3H;2H,1H3;3*1H4;;;/q;;;;;;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane?

dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane has a molecular weight of 2750.29 g/mol, XLogP of 12.83, 15 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;hydride;methane;methanesulfonyl chloride;methanol;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-nitro-1H-pyrazole;3-(4-nitropyrazol-1-yl)-8-azabicyclo[3.2.1]octane;3-(4-nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane;oxido formate;2,2,2-trifluoroacetaldehyde;1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-amine;1,1,1-trifluoropropane is sourced from PubChem (CID 167653294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).