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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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).