2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C18H22F3NO7S — CID 87332837

IUPAC2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO7S/c1-5-27-15(23)14-13-7-6-12(29-30(25,26)18(19,20)21)10-11(13)8-9-22(14)16(24)28-17(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyTVVPEVQGRGVKFI-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.31
Rot. Bonds4

About 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 87332837) has the molecular formula C18H22F3NO7S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID87332837
Molecular FormulaC18H22F3NO7S
Molecular Weight453.44 g/mol
Exact Mass453.11
IUPAC Name2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO7S/c1-5-27-15(23)14-13-7-6-12(29-30(25,26)18(19,20)21)10-11(13)8-9-22(14)16(24)28-17(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyTVVPEVQGRGVKFI-UHFFFAOYSA-N
XLogP3.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 87332837) is 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is TVVPEVQGRGVKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO7S/c1-5-27-15(23)14-13-7-6-12(29-30(25,26)18(19,20)21)10-11(13)8-9-22(14)16(24)28-17(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 453.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 87332837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).