tert-butyl (2S)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C30H32F3N3O5S — CID 121427312

IUPACtert-butyl (2S)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1
InChIInChI=1S/C30H32F3N3O5S/c1-29(2,3)40-28(37)36-14-4-5-23(36)27-34-16-22(35-27)18-8-6-17(7-9-18)21-12-13-24(41-42(38,39)30(31,32)33)26-20-11-10-19(15-20)25(21)26/h6-9,12-13,16,19-20,23H,4-5,10-11,14-15H2,1-3H3,(H,34,35)/t19-,20+,23+/m1/s1
InChIKeyTUESNLLAEIYHJZ-QTEQDKRBSA-N
MW603.66 g/mol
LogP7.41
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[(1R,8S)-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)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 121427312) has the molecular formula C30H32F3N3O5S and a molecular weight of 603.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[(1R,8S)-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 Nametert-butyl (2S)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID121427312
Molecular FormulaC30H32F3N3O5S
Molecular Weight603.66 g/mol
Exact Mass603.20
IUPAC Nametert-butyl (2S)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1
InChIInChI=1S/C30H32F3N3O5S/c1-29(2,3)40-28(37)36-14-4-5-23(36)27-34-16-22(35-27)18-8-6-17(7-9-18)21-12-13-24(41-42(38,39)30(31,32)33)26-20-11-10-19(15-20)25(21)26/h6-9,12-13,16,19-20,23H,4-5,10-11,14-15H2,1-3H3,(H,34,35)/t19-,20+,23+/m1/s1
InChIKeyTUESNLLAEIYHJZ-QTEQDKRBSA-N
XLogP7.41
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[(1R,8S)-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)-2-[5-[4-[(1R,8S)-6-(trifluoromethylsulfonyloxy)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 121427312) is tert-butyl (2S)-2-[5-[4-[(1R,8S)-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)-2-[5-[4-[(1R,8S)-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)-2-[5-[4-[(1R,8S)-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)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[(1R,8S)-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 TUESNLLAEIYHJZ-QTEQDKRBSA-N. The full InChI is InChI=1S/C30H32F3N3O5S/c1-29(2,3)40-28(37)36-14-4-5-23(36)27-34-16-22(35-27)18-8-6-17(7-9-18)21-12-13-24(41-42(38,39)30(31,32)33)26-20-11-10-19(15-20)25(21)26/h6-9,12-13,16,19-20,23H,4-5,10-11,14-15H2,1-3H3,(H,34,35)/t19-,20+,23+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[(1R,8S)-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)-2-[5-[4-[(1R,8S)-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 603.66 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[(1R,8S)-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 121427312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).