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

C12H17F3N2O4 — CID 64670305

IUPAC3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,4-9(19)20)16-10(21)7-3-8(18)17(5-7)6-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyIVFSJASJHONINK-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.77
Rot. Bonds5

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

3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 64670305) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID64670305
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-11(2,4-9(19)20)16-10(21)7-3-8(18)17(5-7)6-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyIVFSJASJHONINK-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 64670305) is 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is IVFSJASJHONINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-11(2,4-9(19)20)16-10(21)7-3-8(18)17(5-7)6-12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 64670305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).