tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C32H36F3N3O5S — CID 126580902

About tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 126580902) has the molecular formula C32H36F3N3O5S and a molecular weight of 631.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 126580902
• Molecular Formula: C32H36F3N3O5S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.23
• IUPAC Name: tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H36F3N3O5S/c1-5-18-14-25(38(17-18)30(39)42-31(2,3)4)29-36-16-24(37-29)20-8-6-19(7-9-20)23-12-13-26(43-44(40,41)32(33,34)35)28-22-11-10-21(15-22)27(23)28/h6-9,12-13,16,18,21-22,25H,5,10-11,14-15,17H2,1-4H3,(H,36,37)/t18-,21?,22?,25-/m0/s1
• InChIKey: AFAUKRGQCPPVJK-VODJVRFHSA-N
• XLogP: 8.04
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 126580902) is tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is AFAUKRGQCPPVJK-VODJVRFHSA-N. The full InChI is InChI=1S/C32H36F3N3O5S/c1-5-18-14-25(38(17-18)30(39)42-31(2,3)4)29-36-16-24(37-29)20-8-6-19(7-9-20)23-12-13-26(43-44(40,41)32(33,34)35)28-22-11-10-21(15-22)27(23)28/h6-9,12-13,16,18,21-22,25H,5,10-11,14-15,17H2,1-4H3,(H,36,37)/t18-,21?,22?,25-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 631.72 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-ethyl-2-[5-[4-[6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126580902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).