tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

C185H218F9N13O37S3 — CID 160954877

IUPACtert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)OC)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(C)=O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(C(=O)OC)ccc32)cc1.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H38N2O6.C31H38N2O5.C30H35F3N2O7S.C30H36N2O6.C29H36N2O5.C26H30N2O4.C8H5F6NO4S2/c1-7-32(8-2)27(34)22-11-9-21(10-12-22)25-20-31(15-17-33(18-16-31)29(36)39-30(3,4)5)38-26-19-23(28(35)37-6)13-14-24(25)26;1-7-32(8-2)28(35)23-11-9-22(10-12-23)26-20-31(37-27-19-24(21(3)34)13-14-25(26)27)15-17-33(18-16-31)29(36)38-30(4,5)6;1-6-34(7-2)26(36)21-10-8-20(9-11-21)24-19-29(14-16-35(17-15-29)27(37)41-28(3,4)5)40-25-18-22(12-13-23(24)25)42-43(38,39)30(31,32)33;1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5;1-6-30(7-2)26(33)21-10-8-20(9-11-21)24-19-29(35-25-18-22(32)12-13-23(24)25)14-16-31(17-15-29)27(34)36-28(3,4)5;1-4-28(5-2)24(29)19-8-6-18(7-9-19)22-17-26(12-14-27-15-13-26)32-23-16-20(25(30)31-3)10-11-21(22)23;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14/h9-14,19-20H,7-8,15-18H2,1-6H3;9-14,19-20H,7-8,15-18H2,1-6H3;8-13,18-19H,6-7,14-17H2,1-5H3;8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35);8-13,18-19,32H,6-7,14-17H2,1-5H3;6-11,16-17,27H,4-5,12-15H2,1-3H3;1-5H
InChIKeySWGGSJLHRQHJKQ-UHFFFAOYSA-N
MW3483.02 g/mol
LogP35.71
Rot. Bonds35

About tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide

tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (PubChem CID 160954877) has the molecular formula C185H218F9N13O37S3 and a molecular weight of 3483.02 g/mol. Its IUPAC name is tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.

Molecular Properties

Compound Nametert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
PubChem CID160954877
Molecular FormulaC185H218F9N13O37S3
Molecular Weight3483.02 g/mol
Exact Mass3480.46
IUPAC Nametert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)OC)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(C)=O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(C(=O)OC)ccc32)cc1.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H38N2O6.C31H38N2O5.C30H35F3N2O7S.C30H36N2O6.C29H36N2O5.C26H30N2O4.C8H5F6NO4S2/c1-7-32(8-2)27(34)22-11-9-21(10-12-22)25-20-31(15-17-33(18-16-31)29(36)39-30(3,4)5)38-26-19-23(28(35)37-6)13-14-24(25)26;1-7-32(8-2)28(35)23-11-9-22(10-12-23)26-20-31(37-27-19-24(21(3)34)13-14-25(26)27)15-17-33(18-16-31)29(36)38-30(4,5)6;1-6-34(7-2)26(36)21-10-8-20(9-11-21)24-19-29(14-16-35(17-15-29)27(37)41-28(3,4)5)40-25-18-22(12-13-23(24)25)42-43(38,39)30(31,32)33;1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5;1-6-30(7-2)26(33)21-10-8-20(9-11-21)24-19-29(35-25-18-22(32)12-13-23(24)25)14-16-31(17-15-29)27(34)36-28(3,4)5;1-4-28(5-2)24(29)19-8-6-18(7-9-19)22-17-26(12-14-27-15-13-26)32-23-16-20(25(30)31-3)10-11-21(22)23;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14/h9-14,19-20H,7-8,15-18H2,1-6H3;9-14,19-20H,7-8,15-18H2,1-6H3;8-13,18-19H,6-7,14-17H2,1-5H3;8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35);8-13,18-19,32H,6-7,14-17H2,1-5H3;6-11,16-17,27H,4-5,12-15H2,1-3H3;1-5H
InChIKeySWGGSJLHRQHJKQ-UHFFFAOYSA-N
XLogP35.71
TPSA563.38 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003483.02
LogP ≤ 535.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide with MolForge

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Related Compounds

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(6-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;1-(2,5-dihydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160646023
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
CID 158270527
CID 158270527
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
CID 159919094
CID 159919094
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
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
CID 159942874
CID 159942874
tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]
CID 161152478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?
The IUPAC name of tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide (CID 160954877) is tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide.
What is the SMILES notation for tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?
The canonical SMILES for tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(=O)OC)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(C(C)=O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(O)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cc(OS(=O)(=O)C(F)(F)F)ccc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cc(C(=O)OC)ccc32)cc1.O=S(=O)(N(SOOC(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?
The InChIKey is SWGGSJLHRQHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6.C31H38N2O5.C30H35F3N2O7S.C30H36N2O6.C29H36N2O5.C26H30N2O4.C8H5F6NO4S2/c1-7-32(8-2)27(34)22-11-9-21(10-12-22)25-20-31(15-17-33(18-16-31)29(36)39-30(3,4)5)38-26-19-23(28(35)37-6)13-14-24(25)26;1-7-32(8-2)28(35)23-11-9-22(10-12-23)26-20-31(37-27-19-24(21(3)34)13-14-25(26)27)15-17-33(18-16-31)29(36)38-30(4,5)6;1-6-34(7-2)26(36)21-10-8-20(9-11-21)24-19-29(14-16-35(17-15-29)27(37)41-28(3,4)5)40-25-18-22(12-13-23(24)25)42-43(38,39)30(31,32)33;1-6-31(7-2)26(33)21-10-8-20(9-11-21)24-19-30(37-25-18-22(27(34)35)12-13-23(24)25)14-16-32(17-15-30)28(36)38-29(3,4)5;1-6-30(7-2)26(33)21-10-8-20(9-11-21)24-19-29(35-25-18-22(32)12-13-23(24)25)14-16-31(17-15-29)27(34)36-28(3,4)5;1-4-28(5-2)24(29)19-8-6-18(7-9-19)22-17-26(12-14-27-15-13-26)32-23-16-20(25(30)31-3)10-11-21(22)23;9-7(10,11)18-19-20-15(6-4-2-1-3-5-6)21(16,17)8(12,13)14/h9-14,19-20H,7-8,15-18H2,1-6H3;9-14,19-20H,7-8,15-18H2,1-6H3;8-13,18-19H,6-7,14-17H2,1-5H3;8-13,18-19H,6-7,14-17H2,1-5H3,(H,34,35);8-13,18-19,32H,6-7,14-17H2,1-5H3;6-11,16-17,27H,4-5,12-15H2,1-3H3;1-5H.
What are the key properties of tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide?
tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide has a molecular weight of 3483.02 g/mol, XLogP of 35.71, 35 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide is sourced from PubChem (CID 160954877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).