(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid

C12H14F3NO3 — CID 139580060

IUPAC(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14F3NO3/c1-7(2)5-9(11(18)19)16-4-3-8(6-10(16)17)12(13,14)15/h3-4,6-7,9H,5H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyZPJPHYOZYHODGO-VIFPVBQESA-N
MW277.24 g/mol
LogP2.54
Rot. Bonds4

About (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid

(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid (PubChem CID 139580060) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid
PubChem CID139580060
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14F3NO3/c1-7(2)5-9(11(18)19)16-4-3-8(6-10(16)17)12(13,14)15/h3-4,6-7,9H,5H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyZPJPHYOZYHODGO-VIFPVBQESA-N
XLogP2.54
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(1-methyl-6-oxo-3-pyridinyl)ethyl]amino]pentanoic acid
CID 57970531
2-[5-[(3,3-Difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579691
2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579807
2-[5-[(3-Fluoropyrrolidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579809
2-[3-(Difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579828
2-[5-[(3-Fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579845
2-[5-[2-(Dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)pyridin-1-yl]-4-methylpentanoic acid
CID 139579943
2-(5-Fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 139579980
4-Methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid
CID 139580061
[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]oxidanium
CID 153352625
(2S)-2-[4-(1,1-difluoroethyl)-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 153352816
2-[5-[2-(Dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid
CID 156277305

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid (CID 139580060) is (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid is CC(C)C[C@@H](C(=O)O)n1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
The InChIKey is ZPJPHYOZYHODGO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7(2)5-9(11(18)19)16-4-3-8(6-10(16)17)12(13,14)15/h3-4,6-7,9H,5H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid?
(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoic acid is sourced from PubChem (CID 139580060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).