tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H22F3NO5S — CID 86643135

IUPACtert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1c1ccccc1
InChIInChI=1S/C21H22F3NO5S/c1-20(2,3)29-19(26)25-13-12-14-10-7-11-16(30-31(27,28)21(22,23)24)17(14)18(25)15-8-5-4-6-9-15/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYIHVVNMVIIVEGF-SFHVURJKSA-N
MW457.47 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86643135) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID86643135
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Nametert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1c1ccccc1
InChIInChI=1S/C21H22F3NO5S/c1-20(2,3)29-19(26)25-13-12-14-10-7-11-16(30-31(27,28)21(22,23)24)17(14)18(25)15-8-5-4-6-9-15/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYIHVVNMVIIVEGF-SFHVURJKSA-N
XLogP4.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86643135) is tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YIHVVNMVIIVEGF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-20(2,3)29-19(26)25-13-12-14-10-7-11-16(30-31(27,28)21(22,23)24)17(14)18(25)15-8-5-4-6-9-15/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 4.80, 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-phenyl-8-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).