2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C11H15F3N2O4 — CID 43469529

IUPAC2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-2-7(10(19)20)15-9(18)6-3-8(17)16(4-6)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyWWCVBMSJANTEDS-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds5

About 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 43469529) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID43469529
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-2-7(10(19)20)15-9(18)6-3-8(17)16(4-6)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyWWCVBMSJANTEDS-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-3-methyl-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 66980186
(2S)-1-[3-(difluoromethyl)-4-oxo-4-(propylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 70573101
4-(1-Carboxyethylamino)-4-oxo-2-(trifluoromethyl)butanoic acid
CID 88768629
4-[[(1S)-1-carboxyethyl]amino]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 88768632
(2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513387
4-(Methylamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 138533136
2-(3-Aminopropanoylamino)-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 157928496
(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
CID 176706834
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
CID 15487390
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
CID 15487391
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid
CID 15487392
2-[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 43170580

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 43469529) is 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is WWCVBMSJANTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-2-7(10(19)20)15-9(18)6-3-8(17)16(4-6)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43469529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).