tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

C31H37Cl2F3N2O9S — CID 163411878

IUPACtert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(OS(=O)(=O)C(F)(F)F)c2Cl)C1.COC(=O)c1ccc2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20ClNO4.C15H17ClF3NO5S/c1-16(2,3)22-15(20)18-8-7-11-10(9-18)5-6-12(13(11)17)14(19)21-4;1-14(2,3)24-13(21)20-7-6-10-9(8-20)4-5-11(12(10)16)25-26(22,23)15(17,18)19/h5-6H,7-9H2,1-4H3;4-5H,6-8H2,1-3H3
InChIKeyABENQNWNNYFKRN-UHFFFAOYSA-N
MW741.61 g/mol
LogP7.28
Rot. Bonds3

About tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (PubChem CID 163411878) has the molecular formula C31H37Cl2F3N2O9S and a molecular weight of 741.61 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
PubChem CID163411878
Molecular FormulaC31H37Cl2F3N2O9S
Molecular Weight741.61 g/mol
Exact Mass740.15
IUPAC Nametert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ccc(OS(=O)(=O)C(F)(F)F)c2Cl)C1.COC(=O)c1ccc2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20ClNO4.C15H17ClF3NO5S/c1-16(2,3)22-15(20)18-8-7-11-10(9-18)5-6-12(13(11)17)14(19)21-4;1-14(2,3)24-13(21)20-7-6-10-9(8-20)4-5-11(12(10)16)25-26(22,23)15(17,18)19/h5-6H,7-9H2,1-4H3;4-5H,6-8H2,1-3H3
InChIKeyABENQNWNNYFKRN-UHFFFAOYSA-N
XLogP7.28
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.61
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The IUPAC name of tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (CID 163411878) is tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CCc2c(ccc(OS(=O)(=O)C(F)(F)F)c2Cl)C1.COC(=O)c1ccc2c(c1Cl)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The InChIKey is ABENQNWNNYFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4.C15H17ClF3NO5S/c1-16(2,3)22-15(20)18-8-7-11-10(9-18)5-6-12(13(11)17)14(19)21-4;1-14(2,3)24-13(21)20-7-6-10-9(8-20)4-5-11(12(10)16)25-26(22,23)15(17,18)19/h5-6H,7-9H2,1-4H3;4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate has a molecular weight of 741.61 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 6-O-methyl 5-chloro-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is sourced from PubChem (CID 163411878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).