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

C11H15F3N2O4 — CID 43172732

IUPAC3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(2-9(18)19)15-10(20)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyBYOATGUMRJZEPL-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds5

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

3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 43172732) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID43172732
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(2-9(18)19)15-10(20)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,20)(H,18,19)
InChIKeyBYOATGUMRJZEPL-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

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

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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
(3S)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68475059
(3R)-N,N-dimethylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68476174
(2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513387
Tfa-Aib-N(Me)Val-Asp-pyrrolidide
CID 169597622
Tfa-Aib-DL-N(Me)Val-Asp-pyrrolidide
CID 169597623
N-methylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 170305964
(3S)-N-cyclopropylpyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171930235
(3S,4R)-4-amino-1-(3-carboxypropanoyl)pyrrolidine-3-carboxylic acid
CID 137348927
2-[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 43170580
4-[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43170784
3-Methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43354115

Frequently Asked Questions

What is the IUPAC name of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 43172732) is 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is BYOATGUMRJZEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(2-9(18)19)15-10(20)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
3-[[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 3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43172732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).