tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

C118H161B2F9N8O35S3 — CID 162179828

About tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (PubChem CID 162179828) has the molecular formula C118H161B2F9N8O35S3 and a molecular weight of 2540.41 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• PubChem CID: 162179828
• Molecular Formula: C118H161B2F9N8O35S3
• Molecular Weight: 2540.41 g/mol
• Exact Mass: 2539.03
• IUPAC Name: tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• SMILES: C.C1CCNC1.CC(=O)c1c(O)cccc1O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(O)cccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COCOc1cccc2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H26F3NO8S.C20H27NO6.C18H23NO5.C17H26BNO3.C11H16BNO3.C10H17NO3.C8H5F6NO4S2.C8H8O3.C4H9N.CH4/c1-19(2,3)32-18(26)25-10-8-20(9-11-25)12-16(33-34(27,28)21(22,23)24)17-14(30-13-29-4)6-5-7-15(17)31-20;1-19(2,3)27-18(23)21-10-8-20(9-11-21)12-14(22)17-15(25-13-24-4)6-5-7-16(17)26-20;1-17(2,3)24-16(22)19-9-7-18(8-10-19)11-13(21)15-12(20)5-4-6-14(15)23-18;1-7-19(8-2)15(20)13-9-11-14(12-10-13)18-21-16(3,4)17(5,6)22-18;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-5(9)8-6(10)3-2-4-7(8)11;1-2-4-5-3-1;/h5-7,12H,8-11,13H2,1-4H3;5-7H,8-13H2,1-4H3;4-6,20H,7-11H2,1-3H3;9-12H,7-8H2,1-6H3;5-8,15-16H,3-4H2,1-2H3;4-7H2,1-3H3;1-5H;2-4,10-11H,1H3;5H,1-4H2;1H4
• InChIKey: ZOWHWKQTLASXNQ-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 522.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2540.41
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The IUPAC name of tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (CID 162179828) is tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

What is the SMILES notation for tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The canonical SMILES for tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is C.C1CCNC1.CC(=O)c1c(O)cccc1O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(O)cccc1O2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COCOc1cccc2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.

What is the InChIKey of tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The InChIKey is ZOWHWKQTLASXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO8S.C20H27NO6.C18H23NO5.C17H26BNO3.C11H16BNO3.C10H17NO3.C8H5F6NO4S2.C8H8O3.C4H9N.CH4/c1-19(2,3)32-18(26)25-10-8-20(9-11-25)12-16(33-34(27,28)21(22,23)24)17-14(30-13-29-4)6-5-7-15(17)31-20;1-19(2,3)27-18(23)21-10-8-20(9-11-21)12-14(22)17-15(25-13-24-4)6-5-7-16(17)26-20;1-17(2,3)24-16(22)19-9-7-18(8-10-19)11-13(21)15-12(20)5-4-6-14(15)23-18;1-7-19(8-2)15(20)13-9-11-14(12-10-13)18-21-16(3,4)17(5,6)22-18;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-5(9)8-6(10)3-2-4-7(8)11;1-2-4-5-3-1;/h5-7,12H,8-11,13H2,1-4H3;5-7H,8-13H2,1-4H3;4-6,20H,7-11H2,1-3H3;9-12H,7-8H2,1-6H3;5-8,15-16H,3-4H2,1-2H3;4-7H2,1-3H3;1-5H;2-4,10-11H,1H3;5H,1-4H2;1H4.

What are the key properties of tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide has a molecular weight of 2540.41 g/mol, XLogP of 20.15, 22 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is sourced from PubChem (CID 162179828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).