tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C17H22F3NO5S — CID 59595895

IUPACtert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C17H22F3NO5S/c1-16(2,3)25-15(22)7-9-21-8-6-12-10-14(5-4-13(12)11-21)26-27(23,24)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3
InChIKeyOHLOXJBAIUTECE-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 59595895) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID59595895
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C17H22F3NO5S/c1-16(2,3)25-15(22)7-9-21-8-6-12-10-14(5-4-13(12)11-21)26-27(23,24)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3
InChIKeyOHLOXJBAIUTECE-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 59595895) is tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is CC(C)(C)OC(=O)CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is OHLOXJBAIUTECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-16(2,3)25-15(22)7-9-21-8-6-12-10-14(5-4-13(12)11-21)26-27(23,24)17(18,19)20/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 409.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 59595895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).