(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid

C17H22FNO2 — CID 125044776

IUPAC(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid
SMILESCC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO2/c1-10(2)15(16(20)21)19-14-7-6-12(18)8-13(14)11(3)9-17(19,4)5/h6-10,15H,1-5H3,(H,20,21)/t15-/m0/s1
InChIKeyXBXBTQCGQJWJAT-HNNXBMFYSA-N
MW291.37 g/mol
LogP3.94
Rot. Bonds3

About (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid

(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid (PubChem CID 125044776) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid
PubChem CID125044776
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid
SMILESCC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO2/c1-10(2)15(16(20)21)19-14-7-6-12(18)8-13(14)11(3)9-17(19,4)5/h6-10,15H,1-5H3,(H,20,21)/t15-/m0/s1
InChIKeyXBXBTQCGQJWJAT-HNNXBMFYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid (CID 125044776) is (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid is CC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2ccc(F)cc21.
What is the InChIKey of (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid?
The InChIKey is XBXBTQCGQJWJAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-10(2)15(16(20)21)19-14-7-6-12(18)8-13(14)11(3)9-17(19,4)5/h6-10,15H,1-5H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid?
(2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-fluoro-2,2,4-trimethylquinolin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 125044776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).