tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide

C108H140BF3N8O22S2 — CID 161400443

About tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide

tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide (PubChem CID 161400443) has the molecular formula C108H140BF3N8O22S2 and a molecular weight of 2034.28 g/mol. Its IUPAC name is tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide
• PubChem CID: 161400443
• Molecular Formula: C108H140BF3N8O22S2
• Molecular Weight: 2034.28 g/mol
• Exact Mass: 2032.96
• IUPAC Name: tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide
• SMILES: C1CCNC1.CC(=O)c1ccccc1O.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(C=C(OS(C)(=O)=O)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(CCCNC3)Oc3ccccc32)cc1.CN(c1ccccc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C24H28N2O2.C21H27NO6S.C20H25NO4.C12H19NO3.C11H16BNO3.C8H8F3NO2S.C8H8O2.C4H9N/c1-3-26(4-2)23(27)19-12-10-18(11-13-19)21-16-24(14-7-15-25-17-24)28-22-9-6-5-8-20(21)22;1-20(2,3)27-19(23)22-14-9-10-15(22)12-21(11-14)13-18(28-29(4,24)25)16-7-5-6-8-17(16)26-21;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;1-12(7-5-3-2-4-6-7)15(13,14)8(9,10)11;1-6(9)7-4-2-3-5-8(7)10;1-2-4-5-3-1/h5-6,8-13,16,25H,3-4,7,14-15,17H2,1-2H3;5-8,13-15H,9-12H2,1-4H3;4-7,13-14H,8-12H2,1-3H3;8-9H,4-7H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;2-6H,1H3;2-5,10H,1H3;5H,1-4H2
• InChIKey: VUEALYJGUZTOKU-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 373.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.28
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?

The IUPAC name of tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide (CID 161400443) is tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide.

What is the SMILES notation for tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?

The canonical SMILES for tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide is C1CCNC1.CC(=O)c1ccccc1O.CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1C2CCC1CC1(C=C(OS(C)(=O)=O)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(CCCNC3)Oc3ccccc32)cc1.CN(c1ccccc1)S(=O)(=O)C(F)(F)F.

What is the InChIKey of tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?

The InChIKey is VUEALYJGUZTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.C21H27NO6S.C20H25NO4.C12H19NO3.C11H16BNO3.C8H8F3NO2S.C8H8O2.C4H9N/c1-3-26(4-2)23(27)19-12-10-18(11-13-19)21-16-24(14-7-15-25-17-24)28-22-9-6-5-8-20(21)22;1-20(2,3)27-19(23)22-14-9-10-15(22)12-21(11-14)13-18(28-29(4,24)25)16-7-5-6-8-17(16)26-21;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;1-12(7-5-3-2-4-6-7)15(13,14)8(9,10)11;1-6(9)7-4-2-3-5-8(7)10;1-2-4-5-3-1/h5-6,8-13,16,25H,3-4,7,14-15,17H2,1-2H3;5-8,13-15H,9-12H2,1-4H3;4-7,13-14H,8-12H2,1-3H3;8-9H,4-7H2,1-3H3;5-8,15-16H,3-4H2,1-2H3;2-6H,1H3;2-5,10H,1H3;5H,1-4H2.

What are the key properties of tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?

tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide has a molecular weight of 2034.28 g/mol, XLogP of 17.67, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4'-methylsulfonyloxyspiro[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;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-spiro[chromene-2,3'-piperidine]-4-ylbenzamide;1-(2-hydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide is sourced from PubChem (CID 161400443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).