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

C12H17F3N2O4 — CID 43354115

IUPAC3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-6(2)9(11(20)21)16-10(19)7-3-8(18)17(4-7)5-12(13,14)15/h6-7,9H,3-5H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWIDHNSWWUKJMCY-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.62
Rot. Bonds5

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

3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 43354115) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID43354115
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N2O4/c1-6(2)9(11(20)21)16-10(19)7-3-8(18)17(4-7)5-12(13,14)15/h6-7,9H,3-5H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWIDHNSWWUKJMCY-UHFFFAOYSA-N
XLogP0.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 43354115) is 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is WIDHNSWWUKJMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-6(2)9(11(20)21)16-10(19)7-3-8(18)17(4-7)5-12(13,14)15/h6-7,9H,3-5H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
3-methyl-2-[[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, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 43354115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).