tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate

C19H25F3N2O5S — CID 21054707

IUPACtert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCc1cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C19H25F3N2O5S/c1-17(2,3)28-16(25)24-10-7-18(8-11-24)15-5-4-14(12-13(15)6-9-23-18)29-30(26,27)19(20,21)22/h4-5,12,23H,6-11H2,1-3H3
InChIKeySNTBGZAQJGDFNC-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate

tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate (PubChem CID 21054707) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
PubChem CID21054707
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Nametert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCCc1cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C19H25F3N2O5S/c1-17(2,3)28-16(25)24-10-7-18(8-11-24)15-5-4-14(12-13(15)6-9-23-18)29-30(26,27)19(20,21)22/h4-5,12,23H,6-11H2,1-3H3
InChIKeySNTBGZAQJGDFNC-UHFFFAOYSA-N
XLogP3.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate (CID 21054707) is tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCCc1cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate?
The InChIKey is SNTBGZAQJGDFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-17(2,3)28-16(25)24-10-7-18(8-11-24)15-5-4-14(12-13(15)6-9-23-18)29-30(26,27)19(20,21)22/h4-5,12,23H,6-11H2,1-3H3.
What are the key properties of tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate?
tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(trifluoromethylsulfonyloxy)spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 21054707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).