tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate

C16H23NO5S — CID 118026029

IUPACtert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1ccc2c(c1)CC(OS(C)(=O)=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-11-6-7-14-12(8-11)9-13(22-23(5,19)20)10-17(14)15(18)21-16(2,3)4/h6-8,13H,9-10H2,1-5H3
InChIKeyQBPZVFLQWUEPJU-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118026029) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118026029
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Nametert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1ccc2c(c1)CC(OS(C)(=O)=O)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-11-6-7-14-12(8-11)9-13(22-23(5,19)20)10-17(14)15(18)21-16(2,3)4/h6-8,13H,9-10H2,1-5H3
InChIKeyQBPZVFLQWUEPJU-UHFFFAOYSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 3-amino-6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83764303
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl (3S)-3-(4-methoxy-4-oxobutyl)-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 129451246
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118026029) is tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate is Cc1ccc2c(c1)CC(OS(C)(=O)=O)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QBPZVFLQWUEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11-6-7-14-12(8-11)9-13(22-23(5,19)20)10-17(14)15(18)21-16(2,3)4/h6-8,13H,9-10H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-3-methylsulfonyloxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118026029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).