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

C12H17F3N2O4 — CID 79263209

IUPAC2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(C)N1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O4/c1-3-7(2)17-9(18)4-8(11(17)21)16(5-10(19)20)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyAGXOIXWWCUHGBI-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.86
Rot. Bonds6

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

2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263209) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263209
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC(C)N1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O4/c1-3-7(2)17-9(18)4-8(11(17)21)16(5-10(19)20)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyAGXOIXWWCUHGBI-UHFFFAOYSA-N
XLogP0.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.86
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-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263209) is 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCC(C)N1C(=O)CC(N(CC(=O)O)CC(F)(F)F)C1=O.
What is the InChIKey of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AGXOIXWWCUHGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-3-7(2)17-9(18)4-8(11(17)21)16(5-10(19)20)6-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).