methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate

C13H12F3NO5S — CID 23559776

IUPACmethyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate
SMILESCOC(=O)CC1Cc2ccc(S(=O)(=O)C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H12F3NO5S/c1-22-11(18)5-8-4-7-2-3-9(6-10(7)17-12(8)19)23(20,21)13(14,15)16/h2-3,6,8H,4-5H2,1H3,(H,17,19)
InChIKeySTHBBLIEHPZXJW-UHFFFAOYSA-N
MW351.30 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate

methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate (PubChem CID 23559776) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate
PubChem CID23559776
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate
SMILESCOC(=O)CC1Cc2ccc(S(=O)(=O)C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H12F3NO5S/c1-22-11(18)5-8-4-7-2-3-9(6-10(7)17-12(8)19)23(20,21)13(14,15)16/h2-3,6,8H,4-5H2,1H3,(H,17,19)
InChIKeySTHBBLIEHPZXJW-UHFFFAOYSA-N
XLogP1.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate (CID 23559776) is methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate is COC(=O)CC1Cc2ccc(S(=O)(=O)C(F)(F)F)cc2NC1=O.
What is the InChIKey of methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate?
The InChIKey is STHBBLIEHPZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-22-11(18)5-8-4-7-2-3-9(6-10(7)17-12(8)19)23(20,21)13(14,15)16/h2-3,6,8H,4-5H2,1H3,(H,17,19).
What are the key properties of methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate?
methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate has a molecular weight of 351.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-7-(trifluoromethylsulfonyl)-3,4-dihydro-1H-quinolin-3-yl]acetate is sourced from PubChem (CID 23559776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).