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

C15H16F3NO7S — CID 10319423

IUPAC3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CN1C(=O)OC
InChIInChI=1S/C15H16F3NO7S/c1-3-25-13(20)12-7-10-6-11(26-27(22,23)15(16,17)18)5-4-9(10)8-19(12)14(21)24-2/h4-6,12H,3,7-8H2,1-2H3
InChIKeyPCLDSSOWBHCBLS-UHFFFAOYSA-N
MW411.35 g/mol
LogP1.97
Rot. Bonds4

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

3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 10319423) has the molecular formula C15H16F3NO7S and a molecular weight of 411.35 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID10319423
Molecular FormulaC15H16F3NO7S
Molecular Weight411.35 g/mol
Exact Mass411.06
IUPAC Name3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CN1C(=O)OC
InChIInChI=1S/C15H16F3NO7S/c1-3-25-13(20)12-7-10-6-11(26-27(22,23)15(16,17)18)5-4-9(10)8-19(12)14(21)24-2/h4-6,12H,3,7-8H2,1-2H3
InChIKeyPCLDSSOWBHCBLS-UHFFFAOYSA-N
XLogP1.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 51.97
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 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 10319423) is 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is PCLDSSOWBHCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO7S/c1-3-25-13(20)12-7-10-6-11(26-27(22,23)15(16,17)18)5-4-9(10)8-19(12)14(21)24-2/h4-6,12H,3,7-8H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 411.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 10319423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).