benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

C90H112B2F9N5O25S3 — CID 159735230

About benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (PubChem CID 159735230) has the molecular formula C90H112B2F9N5O25S3 and a molecular weight of 1952.70 g/mol. Its IUPAC name is benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

Molecular Properties

• Compound Name: benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• PubChem CID: 159735230
• Molecular Formula: C90H112B2F9N5O25S3
• Molecular Weight: 1952.70 g/mol
• Exact Mass: 1951.69
• IUPAC Name: benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• SMILES: C.C.C1CCNC1.CC(=O)c1ccccc1O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.O=C(OCc1ccccc1)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.O=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2ccccc21.O=C1CCN(C(=O)OCc2ccccc2)OC1.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H20F3NO6S.C21H21NO4.C12H24B2O4.C12H13NO4.C8H5F6NO4S2.C8H8O2.C4H9N.CH4O.2CH4/c23-22(24,25)33(28,29)32-19-14-21(31-18-9-5-4-8-17(18)19)10-12-26(13-11-21)20(27)30-15-16-6-2-1-3-7-16;23-18-14-21(26-19-9-5-4-8-17(18)19)10-12-22(13-11-21)20(24)25-15-16-6-2-1-3-7-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;14-11-6-7-13(17-9-11)12(15)16-8-10-4-2-1-3-5-10;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-6(9)7-4-2-3-5-8(7)10;1-2-4-5-3-1;1-2;;/h1-9,14H,10-13,15H2;1-9H,10-15H2;1-8H3;1-5H,6-9H2;1-5H;2-5,10H,1H3;5H,1-4H2;2H,1H3;2*1H4
• InChIKey: NBTFWNLRIWWDAZ-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 356.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.70
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The IUPAC name of benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (CID 159735230) is benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

What is the SMILES notation for benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The canonical SMILES for benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is C.C.C1CCNC1.CC(=O)c1ccccc1O.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.O=C(OCc1ccccc1)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.O=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2ccccc21.O=C1CCN(C(=O)OCc2ccccc2)OC1.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.

What is the InChIKey of benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The InChIKey is NBTFWNLRIWWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO6S.C21H21NO4.C12H24B2O4.C12H13NO4.C8H5F6NO4S2.C8H8O2.C4H9N.CH4O.2CH4/c23-22(24,25)33(28,29)32-19-14-21(31-18-9-5-4-8-17(18)19)10-12-26(13-11-21)20(27)30-15-16-6-2-1-3-7-16;23-18-14-21(26-19-9-5-4-8-17(18)19)10-12-22(13-11-21)20(24)25-15-16-6-2-1-3-7-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;14-11-6-7-13(17-9-11)12(15)16-8-10-4-2-1-3-5-10;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-6(9)7-4-2-3-5-8(7)10;1-2-4-5-3-1;1-2;;/h1-9,14H,10-13,15H2;1-9H,10-15H2;1-8H3;1-5H,6-9H2;1-5H;2-5,10H,1H3;5H,1-4H2;2H,1H3;2*1H4.

What are the key properties of benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide has a molecular weight of 1952.70 g/mol, XLogP of 18.28, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-oxooxazinane-2-carboxylate;benzyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;benzyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-(2-hydroxyphenyl)ethanone;methane;methanol;pyrrolidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is sourced from PubChem (CID 159735230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).