2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C12H17F3N2O4 — CID 80537143

IUPAC2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-7(11(20)21)2-3-16-10(19)8-4-9(18)17(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyLYUHNKSCUMLBLO-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.62
Rot. Bonds6

About 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 80537143) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID80537143
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-7(11(20)21)2-3-16-10(19)8-4-9(18)17(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyLYUHNKSCUMLBLO-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 80537143) is 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CC(CCNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is LYUHNKSCUMLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(11(20)21)2-3-16-10(19)8-4-9(18)17(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 80537143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).