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

C15H18F3NO5S — CID 21250582

IUPACtert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-7-6-10-4-5-12(8-11(10)9-19)24-25(21,22)15(16,17)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyWVRZGRHQTHJOHC-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.21
Rot. Bonds2

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

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 21250582) has the molecular formula C15H18F3NO5S and a molecular weight of 381.37 g/mol. Its IUPAC name is tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID21250582
Molecular FormulaC15H18F3NO5S
Molecular Weight381.37 g/mol
Exact Mass381.09
IUPAC Nametert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-7-6-10-4-5-12(8-11(10)9-19)24-25(21,22)15(16,17)18/h4-5,8H,6-7,9H2,1-3H3
InChIKeyWVRZGRHQTHJOHC-UHFFFAOYSA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.21
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-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 21250582) is tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WVRZGRHQTHJOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5S/c1-14(2,3)23-13(20)19-7-6-10-4-5-12(8-11(10)9-19)24-25(21,22)15(16,17)18/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 381.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 21250582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).