[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride

C105H124ClF6N23O23S2 — CID 160772238

About [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride

[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride (PubChem CID 160772238) has the molecular formula C105H124ClF6N23O23S2 and a molecular weight of 2289.86 g/mol. Its IUPAC name is [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride.

Molecular Properties

• Compound Name: [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride
• PubChem CID: 160772238
• Molecular Formula: C105H124ClF6N23O23S2
• Molecular Weight: 2289.86 g/mol
• Exact Mass: 2287.83
• IUPAC Name: [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride
• SMILES: C#CC1(N[S@@](=O)C(C)(C)C)COC1.CC(C)(C)C(=O)OCn1cc(C2(N)COC2)nn1.CC(C)(C)C(=O)OCn1cc(C2(N[S@@](=O)C(C)(C)C)COC2)nn1.Cc1c(C(=O)C(=O)NC2(c3cn(COC(=O)C(C)(C)C)nn3)COC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cl
• InChI: InChI=1S/C29H30F2N6O6.C23H20F2N6O4.C18H14F2N2O4.C15H26N4O4S.C11H18N4O3.C9H15NO2S.ClH/c1-14-22(20-8-15-7-19(15)37(20)23(14)25(39)32-16-5-6-17(30)18(31)9-16)24(38)26(40)33-29(11-42-12-29)21-10-36(35-34-21)13-43-27(41)28(2,3)4;1-10-18(20(32)22(34)28-23(8-35-9-23)17-7-26-30-29-17)16-5-11-4-15(11)31(16)19(10)21(33)27-12-2-3-13(24)14(25)6-12;1-7-14(16(23)18(25)26)13-5-8-4-12(8)22(13)15(7)17(24)21-9-2-3-10(19)11(20)6-9;1-13(2,3)12(20)23-10-19-7-11(16-18-19)15(8-22-9-15)17-24(21)14(4,5)6;1-10(2,3)9(16)18-7-15-4-8(13-14-15)11(12)5-17-6-11;1-5-9(6-12-7-9)10-13(11)8(2,3)4;/h5-6,9-10,15,19H,7-8,11-13H2,1-4H3,(H,32,39)(H,33,40);2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30);2-3,6,8,12H,4-5H2,1H3,(H,21,24)(H,25,26);7,17H,8-10H2,1-6H3;4H,5-7,12H2,1-3H3;1,10H,6-7H2,2-4H3;1H/t15-,19-;11-,15-;8-,12-;24-;;13-;/m1110.0./s1
• InChIKey: ZMAIDRLTXSIPHX-REIYLVOYSA-N
• XLogP: 9.28
• TPSA: 591.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.86
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride?

The IUPAC name of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride (CID 160772238) is [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride.

What is the SMILES notation for [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride?

The canonical SMILES for [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride is C#CC1(N[S@@](=O)C(C)(C)C)COC1.CC(C)(C)C(=O)OCn1cc(C2(N)COC2)nn1.CC(C)(C)C(=O)OCn1cc(C2(N[S@@](=O)C(C)(C)C)COC2)nn1.Cc1c(C(=O)C(=O)NC2(c3cn(COC(=O)C(C)(C)C)nn3)COC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cc1c(C(=O)C(=O)O)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.Cl.

What is the InChIKey of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride?

The InChIKey is ZMAIDRLTXSIPHX-REIYLVOYSA-N. The full InChI is InChI=1S/C29H30F2N6O6.C23H20F2N6O4.C18H14F2N2O4.C15H26N4O4S.C11H18N4O3.C9H15NO2S.ClH/c1-14-22(20-8-15-7-19(15)37(20)23(14)25(39)32-16-5-6-17(30)18(31)9-16)24(38)26(40)33-29(11-42-12-29)21-10-36(35-34-21)13-43-27(41)28(2,3)4;1-10-18(20(32)22(34)28-23(8-35-9-23)17-7-26-30-29-17)16-5-11-4-15(11)31(16)19(10)21(33)27-12-2-3-13(24)14(25)6-12;1-7-14(16(23)18(25)26)13-5-8-4-12(8)22(13)15(7)17(24)21-9-2-3-10(19)11(20)6-9;1-13(2,3)12(20)23-10-19-7-11(16-18-19)15(8-22-9-15)17-24(21)14(4,5)6;1-10(2,3)9(16)18-7-15-4-8(13-14-15)11(12)5-17-6-11;1-5-9(6-12-7-9)10-13(11)8(2,3)4;/h5-6,9-10,15,19H,7-8,11-13H2,1-4H3,(H,32,39)(H,33,40);2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30);2-3,6,8,12H,4-5H2,1H3,(H,21,24)(H,25,26);7,17H,8-10H2,1-6H3;4H,5-7,12H2,1-3H3;1,10H,6-7H2,2-4H3;1H/t15-,19-;11-,15-;8-,12-;24-;;13-;/m1110.0./s1.

What are the key properties of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride?

[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride has a molecular weight of 2289.86 g/mol, XLogP of 9.28, 28 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-[[(S)-tert-butylsulfinyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetic acid;[4-[3-[[2-[(2R,4R)-9-[(3,4-difluorophenyl)carbamoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(S)-N-(3-ethynyloxetan-3-yl)-2-methylpropane-2-sulfinamide;hydrochloride is sourced from PubChem (CID 160772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).