tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H24F3N3O6S — CID 87282965

IUPACtert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CC1C(=O)C1CCC(C#N)N1
InChIInChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-11-13-8-15(33-34(30,31)21(22,23)24)6-4-12(13)9-17(27)18(28)16-7-5-14(10-25)26-16/h4,6,8,14,16-17,26H,5,7,9,11H2,1-3H3
InChIKeyIOMYRBZPMAFGNR-UHFFFAOYSA-N
MW503.50 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 87282965) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID87282965
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Nametert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CC1C(=O)C1CCC(C#N)N1
InChIInChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-11-13-8-15(33-34(30,31)21(22,23)24)6-4-12(13)9-17(27)18(28)16-7-5-14(10-25)26-16/h4,6,8,14,16-17,26H,5,7,9,11H2,1-3H3
InChIKeyIOMYRBZPMAFGNR-UHFFFAOYSA-N
XLogP2.79
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 87282965) is tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2CC1C(=O)C1CCC(C#N)N1.
What is the InChIKey of tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IOMYRBZPMAFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-20(2,3)32-19(29)27-11-13-8-15(33-34(30,31)21(22,23)24)6-4-12(13)9-17(27)18(28)16-7-5-14(10-25)26-16/h4,6,8,14,16-17,26H,5,7,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-cyanopyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 87282965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).