2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane

C73H128N2O12S2 — CID 161045871

About 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane

2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane (PubChem CID 161045871) has the molecular formula C73H128N2O12S2 and a molecular weight of 1289.96 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane
• PubChem CID: 161045871
• Molecular Formula: C73H128N2O12S2
• Molecular Weight: 1289.96 g/mol
• Exact Mass: 1288.89
• IUPAC Name: 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane
• SMILES: C.C.C.C.C.CC(=O)OCC1CC2C=CC1C2.CC(C)(C)OC(=O)C1CC2C=CC1C2.CCCS(=O)(=O)NCC1CC2C=CC1C2.CCCS(=O)(=O)NCC1CC2CC1C(C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C1C3CC(COC(C)=O)C(C3)C1C)C2C
• InChI: InChI=1S/C35H57NO6S.C12H18O2.C11H19NO2S.C10H14O2.5CH4/c1-8-9-43(39,40)36-16-24-10-21-12-27(24)31(18(21)2)32-23-14-28(29(15-23)34(38)42-35(5,6)7)33(32)30-19(3)26-13-22(30)11-25(26)17-41-20(4)37;1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-2-5-15(13,14)12-8-11-7-9-3-4-10(11)6-9;1-7(11)12-6-10-5-8-2-3-9(10)4-8;;;;;/h18-19,21-33,36H,8-17H2,1-7H3;4-5,8-10H,6-7H2,1-3H3;3-4,9-12H,2,5-8H2,1H3;2-3,8-10H,4-6H2,1H3;5*1H4
• InChIKey: UBMMTTQXUNOQFM-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 197.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.96
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane?

The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane (CID 161045871) is 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane.

What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane?

The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane is C.C.C.C.C.CC(=O)OCC1CC2C=CC1C2.CC(C)(C)OC(=O)C1CC2C=CC1C2.CCCS(=O)(=O)NCC1CC2C=CC1C2.CCCS(=O)(=O)NCC1CC2CC1C(C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C1C3CC(COC(C)=O)C(C3)C1C)C2C.

What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane?

The InChIKey is UBMMTTQXUNOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO6S.C12H18O2.C11H19NO2S.C10H14O2.5CH4/c1-8-9-43(39,40)36-16-24-10-21-12-27(24)31(18(21)2)32-23-14-28(29(15-23)34(38)42-35(5,6)7)33(32)30-19(3)26-13-22(30)11-25(26)17-41-20(4)37;1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;1-2-5-15(13,14)12-8-11-7-9-3-4-10(11)6-9;1-7(11)12-6-10-5-8-2-3-9(10)4-8;;;;;/h18-19,21-33,36H,8-17H2,1-7H3;4-5,8-10H,6-7H2,1-3H3;3-4,9-12H,2,5-8H2,1H3;2-3,8-10H,4-6H2,1H3;5*1H4.

What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane?

2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane has a molecular weight of 1289.96 g/mol, XLogP of 14.94, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]hept-5-enylmethyl acetate;N-(2-bicyclo[2.2.1]hept-5-enylmethyl)propane-1-sulfonamide;tert-butyl 6-[5-(acetyloxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-[(propylsulfonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;methane is sourced from PubChem (CID 161045871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).