tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

C21H28F3NO5S — CID 58123591

IUPACtert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C)c3cccc(OS(=O)(=O)C(F)(F)F)c3C[C@H]1C2(C)C
InChIInChI=1S/C21H28F3NO5S/c1-18(2,3)29-17(26)25-11-10-20(6)14-8-7-9-15(30-31(27,28)21(22,23)24)13(14)12-16(25)19(20,4)5/h7-9,16H,10-12H2,1-6H3/t16-,20-/m0/s1
InChIKeyWLINJTWGZDHZKV-JXFKEZNVSA-N
MW463.52 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (PubChem CID 58123591) has the molecular formula C21H28F3NO5S and a molecular weight of 463.52 g/mol. Its IUPAC name is tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
PubChem CID58123591
Molecular FormulaC21H28F3NO5S
Molecular Weight463.52 g/mol
Exact Mass463.16
IUPAC Nametert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C)c3cccc(OS(=O)(=O)C(F)(F)F)c3C[C@H]1C2(C)C
InChIInChI=1S/C21H28F3NO5S/c1-18(2,3)29-17(26)25-11-10-20(6)14-8-7-9-15(30-31(27,28)21(22,23)24)13(14)12-16(25)19(20,4)5/h7-9,16H,10-12H2,1-6H3/t16-,20-/m0/s1
InChIKeyWLINJTWGZDHZKV-JXFKEZNVSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123547
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
N-[(3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclopentyl]-2-methoxybenzenesulfonamide
CID 70666522
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
tert-butyl (2S)-2-[[3-[7-(trifluoromethylsulfonyloxy)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90137554
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
CID 58123558
(2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222818
1-benzothiophen-3-yl-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 74830043
(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494030
[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (CID 58123591) is tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(C)c3cccc(OS(=O)(=O)C(F)(F)F)c3C[C@H]1C2(C)C.
What is the InChIKey of tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The InChIKey is WLINJTWGZDHZKV-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H28F3NO5S/c1-18(2,3)29-17(26)25-11-10-20(6)14-8-7-9-15(30-31(27,28)21(22,23)24)13(14)12-16(25)19(20,4)5/h7-9,16H,10-12H2,1-6H3/t16-,20-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 58123591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).