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

C11H15F3N2O4 — CID 62626032

IUPAC2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)15(2)9(18)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,19,20)
InChIKeyIQUMQWZUWPJCQK-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.33
Rot. Bonds4

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

2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 62626032) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID62626032
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(10(19)20)15(2)9(18)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,19,20)
InChIKeyIQUMQWZUWPJCQK-UHFFFAOYSA-N
XLogP0.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 62626032) is 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is IQUMQWZUWPJCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(10(19)20)15(2)9(18)7-3-8(17)16(4-7)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 62626032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).