4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid

C9H11F3N2O5 — CID 123971817

IUPAC4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C(=O)C(F)(F)F)C1CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H11F3N2O5/c1-13(7(17)9(10,11)12)4-2-5(6(15)16)14(3-4)8(18)19/h4-5H,2-3H2,1H3,(H,15,16)(H,18,19)
InChIKeyNPXKNLPGMGJHKA-UHFFFAOYSA-N
MW284.19 g/mol
LogP0.21
Rot. Bonds2

About 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid

4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 123971817) has the molecular formula C9H11F3N2O5 and a molecular weight of 284.19 g/mol. Its IUPAC name is 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid
PubChem CID123971817
Molecular FormulaC9H11F3N2O5
Molecular Weight284.19 g/mol
Exact Mass284.06
IUPAC Name4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid
SMILESCN(C(=O)C(F)(F)F)C1CC(C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C9H11F3N2O5/c1-13(7(17)9(10,11)12)4-2-5(6(15)16)14(3-4)8(18)19/h4-5H,2-3H2,1H3,(H,15,16)(H,18,19)
InChIKeyNPXKNLPGMGJHKA-UHFFFAOYSA-N
XLogP0.21
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid (CID 123971817) is 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid is CN(C(=O)C(F)(F)F)C1CC(C(=O)O)N(C(=O)O)C1.
What is the InChIKey of 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is NPXKNLPGMGJHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5/c1-13(7(17)9(10,11)12)4-2-5(6(15)16)14(3-4)8(18)19/h4-5H,2-3H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid?
4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 284.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 123971817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).