tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C42H50F9NO13S — CID 59557609

About tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59557609) has the molecular formula C42H50F9NO13S and a molecular weight of 979.90 g/mol. Its IUPAC name is tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 59557609
• Molecular Formula: C42H50F9NO13S
• Molecular Weight: 979.90 g/mol
• Exact Mass: 979.29
• IUPAC Name: tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC1C2CC(C(=O)OCCO)C(C2)C1C1C(=O)OC(=O)C1C1C(C)C2CC1C1C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C21
• InChI: InChI=1S/C42H50F9NO13S/c1-14-16-8-21(23(9-16)35(57)64-38(3,4)5)18(14)12-20-17-10-22(24(11-17)34(56)62-7-6-53)27(20)31-30(36(58)63-37(31)59)26-15(2)19-13-25(26)29-28(19)32(54)52(33(29)55)65-66(60,61)42(50,51)40(45,46)39(43,44)41(47,48)49/h14-31,53H,6-13H2,1-5H3
• InChIKey: ONHLFOOQPWVYJH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 196.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 59557609) is tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC1C2CC(C(=O)OCCO)C(C2)C1C1C(=O)OC(=O)C1C1C(C)C2CC1C1C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C21.

What is the InChIKey of tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ONHLFOOQPWVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F9NO13S/c1-14-16-8-21(23(9-16)35(57)64-38(3,4)5)18(14)12-20-17-10-22(24(11-17)34(56)62-7-6-53)27(20)31-30(36(58)63-37(31)59)26-15(2)19-13-25(26)29-28(19)32(54)52(33(29)55)65-66(60,61)42(50,51)40(45,46)39(43,44)41(47,48)49/h14-31,53H,6-13H2,1-5H3.

What are the key properties of tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 979.90 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[5-(2-hydroxyethoxycarbonyl)-3-[4-[9-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59557609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).