tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C22H26F3N3O5S — CID 58315982

IUPACtert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CCC3)[nH]1
InChIInChI=1S/C22H26F3N3O5S/c1-21(2,3)32-20(29)28-11-5-8-17(28)19-26-12-16(27-19)14-9-10-18(15-7-4-6-13(14)15)33-34(30,31)22(23,24)25/h9-10,12,17H,4-8,11H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyNOZTURIDDHOFCW-KRWDZBQOSA-N
MW501.53 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58315982) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58315982
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Nametert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CCC3)[nH]1
InChIInChI=1S/C22H26F3N3O5S/c1-21(2,3)32-20(29)28-11-5-8-17(28)19-26-12-16(27-19)14-9-10-18(15-7-4-6-13(14)15)33-34(30,31)22(23,24)25/h9-10,12,17H,4-8,11H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyNOZTURIDDHOFCW-KRWDZBQOSA-N
XLogP4.87
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.87
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-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58315982) is tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2CCC3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NOZTURIDDHOFCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26F3N3O5S/c1-21(2,3)32-20(29)28-11-5-8-17(28)19-26-12-16(27-19)14-9-10-18(15-7-4-6-13(14)15)33-34(30,31)22(23,24)25/h9-10,12,17H,4-8,11H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 4.87, 4 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-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58315982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).