(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid

C17H19F3N2O4 — CID 119369481

IUPAC(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H19F3N2O4/c1-9(2)14(16(25)26)21-15(24)10-6-11(17(18,19)20)8-12(7-10)22-5-3-4-13(22)23/h6-9,14H,3-5H2,1-2H3,(H,21,24)(H,25,26)/t14-/m1/s1
InChIKeyOUPQGYSOAAMYKZ-CQSZACIVSA-N
MW372.34 g/mol
LogP2.67
Rot. Bonds5

About (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid

(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 119369481) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID119369481
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H19F3N2O4/c1-9(2)14(16(25)26)21-15(24)10-6-11(17(18,19)20)8-12(7-10)22-5-3-4-13(22)23/h6-9,14H,3-5H2,1-2H3,(H,21,24)(H,25,26)/t14-/m1/s1
InChIKeyOUPQGYSOAAMYKZ-CQSZACIVSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119598455
N-(2-aminoethyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119383232
N-(2-amino-2-ethylbutyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119641158
1-[3-[4-(methylamino)piperidine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 119561222
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119456665
3-(2-oxopyrrolidin-1-yl)-N-piperidin-3-yl-5-(trifluoromethyl)benzamide
CID 119425956
N-[3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 55355341
(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
CID 129468770
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
CID 119654050
3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
CID 61351151
1-[3-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 86958202

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 119369481) is (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is OUPQGYSOAAMYKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-9(2)14(16(25)26)21-15(24)10-6-11(17(18,19)20)8-12(7-10)22-5-3-4-13(22)23/h6-9,14H,3-5H2,1-2H3,(H,21,24)(H,25,26)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 372.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119369481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).