(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid

C8H12F2N2O3 — CID 168737504

IUPAC(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)N1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C8H12F2N2O3/c1-11-5(7(14)15)2-6(13)12-3-8(9,10)4-12/h5,11H,2-4H2,1H3,(H,14,15)/t5-/m0/s1
InChIKeyWGIZQJRJJBQJLC-YFKPBYRVSA-N
MW222.19 g/mol
LogP-0.47
Rot. Bonds4

About (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid

(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid (PubChem CID 168737504) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid
PubChem CID168737504
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)N1CC(F)(F)C1)C(=O)O
InChIInChI=1S/C8H12F2N2O3/c1-11-5(7(14)15)2-6(13)12-3-8(9,10)4-12/h5,11H,2-4H2,1H3,(H,14,15)/t5-/m0/s1
InChIKeyWGIZQJRJJBQJLC-YFKPBYRVSA-N
XLogP-0.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,N~2~-Triethylasparagine
CID 34301
N~2~-(Trifluoroacetyl)asparagine
CID 303589
(2R)-2-amino-3-(dimethylcarbamoyl)propanoic acid, trifluoroacetic acid
CID 165908901
2,4-Bis(butylamino)-4-oxobutanoic acid
CID 16431633
(2S)-3-carbamoyl-2-(trifluoroacetamido)propanoic acid
CID 53685382
(2R)-3-carbamoyl-2-(trifluoroacetamido)propanoic acid
CID 53685383
(2S)-4-amino-4-oxo-2-(3,4,4-trifluorobut-3-enoylamino)butanoic acid
CID 54182975
(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 87358704
2-Amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 87358705
(2S)-2-(methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid
CID 129047840
2-(Methylamino)-4-oxo-4-[[1-(trifluoromethyl)cyclopropyl]amino]butanoic acid
CID 129047843
4-(Methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 138533136

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid (CID 168737504) is (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)N1CC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid?
The InChIKey is WGIZQJRJJBQJLC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c1-11-5(7(14)15)2-6(13)12-3-8(9,10)4-12/h5,11H,2-4H2,1H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid?
(2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid has a molecular weight of 222.19 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,3-difluoroazetidin-1-yl)-2-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 168737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).