[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride

C115H129ClF8N28O25S — CID 161125977

About [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride

[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride (PubChem CID 161125977) has the molecular formula C115H129ClF8N28O25S and a molecular weight of 2522.97 g/mol. Its IUPAC name is [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride.

Molecular Properties

• Compound Name: [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride
• PubChem CID: 161125977
• Molecular Formula: C115H129ClF8N28O25S
• Molecular Weight: 2522.97 g/mol
• Exact Mass: 2520.90
• IUPAC Name: [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride
• SMILES: CC(C)(C)C(=O)OCn1cc(C2(N)COC2)nn1.CC(C)(C)C(=O)OCn1cc(C2(NS(=O)C(C)(C)C)COC2)nn1.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn(COC(=O)C(C)(C)C)nn3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.Cl
• InChI: InChI=1S/C28H30F2N6O6.2C22H20F2N6O4.C17H14F2N2O4.C15H26N4O4S.C11H18N4O3.ClH/c1-15-21(24(38)31-16-7-8-17(29)18(30)10-16)19-6-5-9-36(19)22(15)23(37)25(39)32-28(12-41-13-28)20-11-35(34-33-20)14-42-26(40)27(2,3)4;2*1-11-17(20(32)26-12-4-5-13(23)14(24)7-12)15-3-2-6-30(15)18(11)19(31)21(33)27-22(9-34-10-22)16-8-25-29-28-16;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;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;/h7-8,10-11H,5-6,9,12-14H2,1-4H3,(H,31,38)(H,32,39);2*4-5,7-8H,2-3,6,9-10H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);7,17H,8-10H2,1-6H3;4H,5-7,12H2,1-3H3;1H
• InChIKey: IHPQTEPXDZGRQR-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 684.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.97
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride?

The IUPAC name of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride (CID 161125977) is [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride.

What is the SMILES notation for [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride?

The canonical SMILES for [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride is CC(C)(C)C(=O)OCn1cc(C2(N)COC2)nn1.CC(C)(C)C(=O)OCn1cc(C2(NS(=O)C(C)(C)C)COC2)nn1.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn(COC(=O)C(C)(C)C)nn3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)COC1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)O)CCC2.Cl.

What is the InChIKey of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride?

The InChIKey is IHPQTEPXDZGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O6.2C22H20F2N6O4.C17H14F2N2O4.C15H26N4O4S.C11H18N4O3.ClH/c1-15-21(24(38)31-16-7-8-17(29)18(30)10-16)19-6-5-9-36(19)22(15)23(37)25(39)32-28(12-41-13-28)20-11-35(34-33-20)14-42-26(40)27(2,3)4;2*1-11-17(20(32)26-12-4-5-13(23)14(24)7-12)15-3-2-6-30(15)18(11)19(31)21(33)27-22(9-34-10-22)16-8-25-29-28-16;1-8-13(16(23)20-9-4-5-10(18)11(19)7-9)12-3-2-6-21(12)14(8)15(22)17(24)25;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;/h7-8,10-11H,5-6,9,12-14H2,1-4H3,(H,31,38)(H,32,39);2*4-5,7-8H,2-3,6,9-10H2,1H3,(H,26,32)(H,27,33)(H,25,28,29);4-5,7H,2-3,6H2,1H3,(H,20,23)(H,24,25);7,17H,8-10H2,1-6H3;4H,5-7,12H2,1-3H3;1H.

What are the key properties of [4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride?

[4-(3-aminooxetan-3-yl)triazol-1-yl]methyl 2,2-dimethylpropanoate;[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride has a molecular weight of 2522.97 g/mol, XLogP of 9.94, 32 rotatable bonds, 12 hydrogen bond donors, and 42 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-(tert-butylsulfinylamino)oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetic acid;[4-[3-[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]oxetan-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate;bis(N-(3,4-difluorophenyl)-2-methyl-3-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide);hydrochloride is sourced from PubChem (CID 161125977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).