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

C16H20F3NO5S — CID 126517039

IUPACtert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5S/c1-10-7-11-5-6-13(25-26(22,23)16(17,18)19)8-12(11)9-20(10)14(21)24-15(2,3)4/h5-6,8,10H,7,9H2,1-4H3
InChIKeyRDOCKMSFVZTUFF-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.60
Rot. Bonds2

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

tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126517039) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126517039
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO5S/c1-10-7-11-5-6-13(25-26(22,23)16(17,18)19)8-12(11)9-20(10)14(21)24-15(2,3)4/h5-6,8,10H,7,9H2,1-4H3
InChIKeyRDOCKMSFVZTUFF-UHFFFAOYSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.60
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'}

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Related Compounds

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155742137
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl 3-methyl-7-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156681116
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 10319423
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300
tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
CID 126676944
tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate
CID 87831399
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126517039) is tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RDOCKMSFVZTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-10-7-11-5-6-13(25-26(22,23)16(17,18)19)8-12(11)9-20(10)14(21)24-15(2,3)4/h5-6,8,10H,7,9H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126517039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).