2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N2O4 — CID 79258878

IUPAC2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3N2O4/c1-13-6(15)2-5(8(13)18)14(3-7(16)17)4-9(10,11)12/h5H,2-4H2,1H3,(H,16,17)
InChIKeyPDXCAHCCMVEKSS-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.31
Rot. Bonds4

About 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258878) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258878
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O
InChIInChI=1S/C9H11F3N2O4/c1-13-6(15)2-5(8(13)18)14(3-7(16)17)4-9(10,11)12/h5H,2-4H2,1H3,(H,16,17)
InChIKeyPDXCAHCCMVEKSS-UHFFFAOYSA-N
XLogP-0.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258878) is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CN1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O.
What is the InChIKey of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PDXCAHCCMVEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c1-13-6(15)2-5(8(13)18)14(3-7(16)17)4-9(10,11)12/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 268.19 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).