tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane

C18H24F3NO6S — CID 144779893

IUPACtert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane
SMILESCS(=O)(=O)C(F)(F)F.Cc1cc(=O)n(CC(=O)OC(C)(C)C)c2c1C(=O)CCC2
InChIInChI=1S/C16H21NO4.C2H3F3O2S/c1-10-8-13(19)17(9-14(20)21-16(2,3)4)11-6-5-7-12(18)15(10)11;1-8(6,7)2(3,4)5/h8H,5-7,9H2,1-4H3;1H3
InChIKeyJMDBPJZQXYECRR-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane

tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane (PubChem CID 144779893) has the molecular formula C18H24F3NO6S and a molecular weight of 439.45 g/mol. Its IUPAC name is tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane.

Molecular Properties

Compound Nametert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane
PubChem CID144779893
Molecular FormulaC18H24F3NO6S
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC Nametert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane
SMILESCS(=O)(=O)C(F)(F)F.Cc1cc(=O)n(CC(=O)OC(C)(C)C)c2c1C(=O)CCC2
InChIInChI=1S/C16H21NO4.C2H3F3O2S/c1-10-8-13(19)17(9-14(20)21-16(2,3)4)11-6-5-7-12(18)15(10)11;1-8(6,7)2(3,4)5/h8H,5-7,9H2,1-4H3;1H3
InChIKeyJMDBPJZQXYECRR-UHFFFAOYSA-N
XLogP2.57
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane?
The IUPAC name of tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane (CID 144779893) is tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane.
What is the SMILES notation for tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane?
The canonical SMILES for tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane is CS(=O)(=O)C(F)(F)F.Cc1cc(=O)n(CC(=O)OC(C)(C)C)c2c1C(=O)CCC2.
What is the InChIKey of tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane?
The InChIKey is JMDBPJZQXYECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.C2H3F3O2S/c1-10-8-13(19)17(9-14(20)21-16(2,3)4)11-6-5-7-12(18)15(10)11;1-8(6,7)2(3,4)5/h8H,5-7,9H2,1-4H3;1H3.
What are the key properties of tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane?
tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane has a molecular weight of 439.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methyl-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate;trifluoro(methylsulfonyl)methane is sourced from PubChem (CID 144779893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).