methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate

C14H14F3NO3 — CID 132572006

IUPACmethyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO3/c1-13(12(20)21-3)7-11(19)18(2)10-5-4-8(6-9(10)13)14(15,16)17/h4-6H,7H2,1-3H3/t13-/m1/s1
InChIKeyDWFRNRRXDBOYEF-CYBMUJFWSA-N
MW301.26 g/mol
LogP2.50
Rot. Bonds1

About methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate

methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate (PubChem CID 132572006) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate
PubChem CID132572006
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)N(C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO3/c1-13(12(20)21-3)7-11(19)18(2)10-5-4-8(6-9(10)13)14(15,16)17/h4-6H,7H2,1-3H3/t13-/m1/s1
InChIKeyDWFRNRRXDBOYEF-CYBMUJFWSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate?
The IUPAC name of methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate (CID 132572006) is methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate?
The canonical SMILES for methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate is COC(=O)[C@]1(C)CC(=O)N(C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate?
The InChIKey is DWFRNRRXDBOYEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-13(12(20)21-3)7-11(19)18(2)10-5-4-8(6-9(10)13)14(15,16)17/h4-6H,7H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate?
methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3H-quinoline-4-carboxylate is sourced from PubChem (CID 132572006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).