sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

C98H119BClF15N14NaO20PS4 — CID 157143207

About sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (PubChem CID 157143207) has the molecular formula C98H119BClF15N14NaO20PS4 and a molecular weight of 2326.57 g/mol. Its IUPAC name is sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• PubChem CID: 157143207
• Molecular Formula: C98H119BClF15N14NaO20PS4
• Molecular Weight: 2326.57 g/mol
• Exact Mass: 2324.68
• IUPAC Name: sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• SMILES: C.C.C.C.CC(C)(C)OC(=O)C[C@H]1CCN(CC(F)(F)F)C1=O.CC(C)(C)OC(=O)C[C@H]1CCNC1=O.CS(=O)(=O)OCC(F)(F)F.Cl.N[C@H]1CCN(CC(F)(F)F)C1=O.O=BP.O=C(c1nnc(CC2CCN(CC(F)(F)F)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.O=C1C(Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)CCN1CC(F)(F)F.O=C1CN=C(Cc2nc3ccc(-c4ccccc4)cc3s2)O1.OO.[H-].[Na+]
• InChI: InChI=1S/C23H17F3N4O3S.C23H19F3N4O2S.C17H12N2O2S.C12H18F3NO3.C10H17NO3.C6H9F3N2O.C3H5F3O3S.4CH4.BH2OP.ClH.Na.H2O2.H/c24-23(25,26)12-30-9-8-15(22(30)32)11-18-28-29-20(33-18)19(31)21-27-16-7-6-14(10-17(16)34-21)13-4-2-1-3-5-13;24-23(25,26)13-30-9-8-16(22(30)31)11-19-28-29-20(32-19)12-21-27-17-7-6-15(10-18(17)33-21)14-4-2-1-3-5-14;20-17-10-18-15(21-17)9-16-19-13-7-6-12(8-14(13)22-16)11-4-2-1-3-5-11;1-11(2,3)19-9(17)6-8-4-5-16(10(8)18)7-12(13,14)15;1-10(2,3)14-8(12)6-7-4-5-11-9(7)13;7-6(8,9)3-11-2-1-4(10)5(11)12;1-10(7,8)9-2-3(4,5)6;;;;;2-1-3;;;1-2;/h1-7,10,15H,8-9,11-12H2;1-7,10,16H,8-9,11-13H2;1-8H,9-10H2;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3,(H,11,13);4H,1-3,10H2;2H2,1H3;4*1H4;3H2;1H;;1-2H;/q;;;;;;;;;;;;;+1;;-1/t;;;8-;7-;4-;;;;;;;;;;/m...110........../s1
• InChIKey: MCBNTFPRKRKALO-PYLJCQRJSA-N
• XLogP: 16.42
• TPSA: 462.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2326.57
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The IUPAC name of sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (CID 157143207) is sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

What is the SMILES notation for sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The canonical SMILES for sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is C.C.C.C.CC(C)(C)OC(=O)C[C@H]1CCN(CC(F)(F)F)C1=O.CC(C)(C)OC(=O)C[C@H]1CCNC1=O.CS(=O)(=O)OCC(F)(F)F.Cl.N[C@H]1CCN(CC(F)(F)F)C1=O.O=BP.O=C(c1nnc(CC2CCN(CC(F)(F)F)C2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.O=C1C(Cc2nnc(Cc3nc4ccc(-c5ccccc5)cc4s3)o2)CCN1CC(F)(F)F.O=C1CN=C(Cc2nc3ccc(-c4ccccc4)cc3s2)O1.OO.[H-].[Na+].

What is the InChIKey of sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The InChIKey is MCBNTFPRKRKALO-PYLJCQRJSA-N. The full InChI is InChI=1S/C23H17F3N4O3S.C23H19F3N4O2S.C17H12N2O2S.C12H18F3NO3.C10H17NO3.C6H9F3N2O.C3H5F3O3S.4CH4.BH2OP.ClH.Na.H2O2.H/c24-23(25,26)12-30-9-8-15(22(30)32)11-18-28-29-20(33-18)19(31)21-27-16-7-6-14(10-17(16)34-21)13-4-2-1-3-5-13;24-23(25,26)13-30-9-8-16(22(30)31)11-19-28-29-20(32-19)12-21-27-17-7-6-15(10-18(17)33-21)14-4-2-1-3-5-14;20-17-10-18-15(21-17)9-16-19-13-7-6-12(8-14(13)22-16)11-4-2-1-3-5-11;1-11(2,3)19-9(17)6-8-4-5-16(10(8)18)7-12(13,14)15;1-10(2,3)14-8(12)6-7-4-5-11-9(7)13;7-6(8,9)3-11-2-1-4(10)5(11)12;1-10(7,8)9-2-3(4,5)6;;;;;2-1-3;;;1-2;/h1-7,10,15H,8-9,11-12H2;1-7,10,16H,8-9,11-13H2;1-8H,9-10H2;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3,(H,11,13);4H,1-3,10H2;2H2,1H3;4*1H4;3H2;1H;;1-2H;/q;;;;;;;;;;;;;+1;;-1/t;;;8-;7-;4-;;;;;;;;;;/m...110........../s1.

What are the key properties of sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride has a molecular weight of 2326.57 g/mol, XLogP of 16.42, 23 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3S)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;tert-butyl 2-[(3R)-2-oxopyrrolidin-3-yl]acetate;tert-butyl 2-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetate;hydride;hydrogen peroxide;methane;oxoboranylphosphane;3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;3-[[5-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;2-[(6-phenyl-1,3-benzothiazol-2-yl)methyl]-4H-1,3-oxazol-5-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 157143207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).