tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H24F3NO6S — CID 151983150

IUPACtert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)cc2C1
InChIInChI=1S/C22H24F3NO6S/c1-21(2,3)31-20(27)26-10-9-16-11-19(32-33(28,29)22(23,24)25)18(12-17(16)13-26)30-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3
InChIKeyUDCSVCALBKKUKP-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 151983150) has the molecular formula C22H24F3NO6S and a molecular weight of 487.50 g/mol. Its IUPAC name is tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID151983150
Molecular FormulaC22H24F3NO6S
Molecular Weight487.50 g/mol
Exact Mass487.13
IUPAC Nametert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)cc2C1
InChIInChI=1S/C22H24F3NO6S/c1-21(2,3)31-20(27)26-10-9-16-11-19(32-33(28,29)22(23,24)25)18(12-17(16)13-26)30-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3
InChIKeyUDCSVCALBKKUKP-UHFFFAOYSA-N
XLogP4.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.79
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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Related Compounds

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
2-O-benzyl 7-O-tert-butyl 6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 171588134
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 151983150) is tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)cc2C1.
What is the InChIKey of tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UDCSVCALBKKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO6S/c1-21(2,3)31-20(27)26-10-9-16-11-19(32-33(28,29)22(23,24)25)18(12-17(16)13-26)30-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 151983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).