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

C11H15F3N2O4 — CID 62674972

IUPAC2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)3-15-9(18)7-2-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyFCLPWXOLURALBC-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.23
Rot. Bonds5

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

2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 62674972) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID62674972
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)3-15-9(18)7-2-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyFCLPWXOLURALBC-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 62674972) is 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is CC(CNC(=O)C1CC(=O)N(CC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is FCLPWXOLURALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(10(19)20)3-15-9(18)7-2-8(17)16(4-7)5-11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 62674972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).