tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H21F4NO5S — CID 155742137

IUPACtert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H21F4NO5S/c1-20(2,3)30-19(27)26-11-10-13-6-9-16(31-32(28,29)21(23,24)25)12-17(13)18(26)14-4-7-15(22)8-5-14/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyXJBOWOLZMMHAIO-SFHVURJKSA-N
MW475.46 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155742137) has the molecular formula C21H21F4NO5S and a molecular weight of 475.46 g/mol. Its IUPAC name is tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155742137
Molecular FormulaC21H21F4NO5S
Molecular Weight475.46 g/mol
Exact Mass475.11
IUPAC Nametert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H21F4NO5S/c1-20(2,3)30-19(27)26-11-10-13-6-9-16(31-32(28,29)21(23,24)25)12-17(13)18(26)14-4-7-15(22)8-5-14/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyXJBOWOLZMMHAIO-SFHVURJKSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
(2R)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 92990253
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46060579
(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335886
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 92990234
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155391199
tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 155390371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155742137) is tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XJBOWOLZMMHAIO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F4NO5S/c1-20(2,3)30-19(27)26-11-10-13-6-9-16(31-32(28,29)21(23,24)25)12-17(13)18(26)14-4-7-15(22)8-5-14/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 475.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155742137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).