tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

C134H170BF9N10O27S3 — CID 158648837

About tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (PubChem CID 158648837) has the molecular formula C134H170BF9N10O27S3 and a molecular weight of 2630.87 g/mol. Its IUPAC name is tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• PubChem CID: 158648837
• Molecular Formula: C134H170BF9N10O27S3
• Molecular Weight: 2630.87 g/mol
• Exact Mass: 2629.13
• IUPAC Name: tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
• SMILES: C1CCNC1.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O1)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(CC(=O)c3ccccc3O1)C2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CC4CCC(C3)N4)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CC4CCC(C3)N4C(=O)OC(C)(C)C)Oc3ccccc32)cc1.CO.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C31H38N2O4.C26H30N2O2.C21H24F3NO6S.C20H25NO4.C12H19NO3.C11H16BNO3.C8H5F6NO4S2.C4H9N.CH4O/c1-6-32(7-2)28(34)22-14-12-21(13-15-22)26-20-31(36-27-11-9-8-10-25(26)27)18-23-16-17-24(19-31)33(23)29(35)37-30(3,4)5;1-3-28(4-2)25(29)19-11-9-18(10-12-19)23-17-26(15-20-13-14-21(16-26)27-20)30-24-8-6-5-7-22(23)24;1-19(2,3)30-18(26)25-13-8-9-14(25)11-20(10-13)12-17(31-32(27,28)21(22,23)24)15-6-4-5-7-16(15)29-20;1-19(2,3)25-18(23)21-13-8-9-14(21)11-20(10-13)12-16(22)15-6-4-5-7-17(15)24-20;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-2-4-5-3-1;1-2/h8-15,20,23-24H,6-7,16-19H2,1-5H3;5-12,17,20-21,27H,3-4,13-16H2,1-2H3;4-7,12-14H,8-11H2,1-3H3;4-7,13-14H,8-12H2,1-3H3;8-9H,4-7H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;1-5H;5H,1-4H2;2H,1H3
• InChIKey: IBHLBILONMBDDO-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 434.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2630.87
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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 tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The IUPAC name of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (CID 158648837) is tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

What is the SMILES notation for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The canonical SMILES for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is C1CCNC1.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O1)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(CC(=O)c3ccccc3O1)C2.CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CC4CCC(C3)N4)Oc3ccccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CC4CCC(C3)N4C(=O)OC(C)(C)C)Oc3ccccc32)cc1.CO.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.

What is the InChIKey of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

The InChIKey is IBHLBILONMBDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4.C26H30N2O2.C21H24F3NO6S.C20H25NO4.C12H19NO3.C11H16BNO3.C8H5F6NO4S2.C4H9N.CH4O/c1-6-32(7-2)28(34)22-14-12-21(13-15-22)26-20-31(36-27-11-9-8-10-25(26)27)18-23-16-17-24(19-31)33(23)29(35)37-30(3,4)5;1-3-28(4-2)25(29)19-11-9-18(10-12-19)23-17-26(15-20-13-14-21(16-26)27-20)30-24-8-6-5-7-22(23)24;1-19(2,3)30-18(26)25-13-8-9-14(25)11-20(10-13)12-17(31-32(27,28)21(22,23)24)15-6-4-5-7-16(15)29-20;1-19(2,3)25-18(23)21-13-8-9-14(21)11-20(10-13)12-16(22)15-6-4-5-7-17(15)24-20;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14;1-2-4-5-3-1;1-2/h8-15,20,23-24H,6-7,16-19H2,1-5H3;5-12,17,20-21,27H,3-4,13-16H2,1-2H3;4-7,12-14H,8-11H2,1-3H3;4-7,13-14H,8-12H2,1-3H3;8-9H,4-7H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;1-5H;5H,1-4H2;2H,1H3.

What are the key properties of tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?

tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide has a molecular weight of 2630.87 g/mol, XLogP of 24.80, 19 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 4-oxospiro[3H-chromene-2,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate;tert-butyl 4'-(trifluoromethylsulfonyloxy)spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-8-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[8-azabicyclo[3.2.1]octane-3,2'-chromene]-4'-ylbenzamide;methanol;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is sourced from PubChem (CID 158648837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).