3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane

C16H23F2NO4S — CID 160739163

IUPAC3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane
SMILESCC.C[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C14H17F2NO4S.C2H6/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19);1-2H3/t9-,10?;/m1./s1
InChIKeyRVIQCEXTZWDDSG-UVUXOWFKSA-N
MW363.43 g/mol
LogP3.45
Rot. Bonds4

About 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane

3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane (PubChem CID 160739163) has the molecular formula C16H23F2NO4S and a molecular weight of 363.43 g/mol. Its IUPAC name is 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane
PubChem CID160739163
Molecular FormulaC16H23F2NO4S
Molecular Weight363.43 g/mol
Exact Mass363.13
IUPAC Name3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane
SMILESCC.C[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C14H17F2NO4S.C2H6/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19);1-2H3/t9-,10?;/m1./s1
InChIKeyRVIQCEXTZWDDSG-UVUXOWFKSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane with MolForge

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Related Compounds

4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
8-(Trifluoromethyl)-1H,2H,3H,4H,4AH,5H,6H-pyrido[1,2-A]quinoline-5-carboxylic acid
CID 45955992
(+-)-1-((4-Fluorophenyl) sulfonyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 126480891
methyl 2-[(2S,3Z)-3-(2-methoxy-2-oxoethylidene)-1-(trifluoromethylsulfonyl)-2,4-dihydroquinolin-2-yl]acetate
CID 166444381
2-[(2R,4S)-1-phenyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57987400
2-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 59483831
1-Benzyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 59778157
1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 66683919
2-[1-Phenyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 68420470
2-[(2S,4R)-1-phenyl-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 68420471
2-[2-Ethyl-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 68426082
2-[2-[4-(Trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetic acid
CID 68666590

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane?
The IUPAC name of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane (CID 160739163) is 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane.
What is the SMILES notation for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane?
The canonical SMILES for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane is CC.C[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O.
What is the InChIKey of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane?
The InChIKey is RVIQCEXTZWDDSG-UVUXOWFKSA-N. The full InChI is InChI=1S/C14H17F2NO4S.C2H6/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,19);1-2H3/t9-,10?;/m1./s1.
What are the key properties of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane?
3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane has a molecular weight of 363.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid;ethane is sourced from PubChem (CID 160739163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).