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

C21H26F3N3O7S — CID 87282960

IUPACtert-butyl 3-(5-carbamoylpyrrolidine-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)=O)N1
InChIInChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-10-12-8-13(34-35(31,32)21(22,23)24)5-4-11(12)9-16(27)17(28)14-6-7-15(26-14)18(25)29/h4-5,8,14-16,26H,6-7,9-10H2,1-3H3,(H2,25,29)
InChIKeyZNKBEXOWNCTWHL-UHFFFAOYSA-N
MW521.51 g/mol
LogP1.75
Rot. Bonds5

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

tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 87282960) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID87282960
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Nametert-butyl 3-(5-carbamoylpyrrolidine-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)=O)N1
InChIInChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-10-12-8-13(34-35(31,32)21(22,23)24)5-4-11(12)9-16(27)17(28)14-6-7-15(26-14)18(25)29/h4-5,8,14-16,26H,6-7,9-10H2,1-3H3,(H2,25,29)
InChIKeyZNKBEXOWNCTWHL-UHFFFAOYSA-N
XLogP1.75
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 87282960) is tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(5-carbamoylpyrrolidine-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)=O)N1.
What is the InChIKey of tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZNKBEXOWNCTWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O7S/c1-20(2,3)33-19(30)27-10-12-8-13(34-35(31,32)21(22,23)24)5-4-11(12)9-16(27)17(28)14-6-7-15(26-14)18(25)29/h4-5,8,14-16,26H,6-7,9-10H2,1-3H3,(H2,25,29).
What are the key properties of tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 521.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-carbamoylpyrrolidine-2-carbonyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 87282960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).