[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate

C8H7F3N2O4 — CID 66692797

IUPAC[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
SMILESNC(CN1C(=O)C=CC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-4(12)3-13-5(14)1-2-6(13)15/h1-2,4H,3,12H2
InChIKeyHIKCMPRNSPVLIY-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.70
Rot. Bonds3

About [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate

[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate (PubChem CID 66692797) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
PubChem CID66692797
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
SMILESNC(CN1C(=O)C=CC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-4(12)3-13-5(14)1-2-6(13)15/h1-2,4H,3,12H2
InChIKeyHIKCMPRNSPVLIY-UHFFFAOYSA-N
XLogP-0.70
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,5-Dioxopyrrol-1-yl)ethyl 2,2,2-trifluoroacetate
CID 57895406
1-(2-(2-Aminoethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 68636016
Mal-PEG2-NH2 (TFA)
CID 71311614
N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 90452288
2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethanaminium 2,2,2-trifluoroacetate
CID 117667170
[1-Amino-2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl] 2,2,2-trifluoroacetate
CID 117667171
[2-(2-Aminoethylamino)-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137440123
[2-[2-(2-Aminoethoxy)ethylamino]-1-(2,5-dioxopyrrol-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140307172
[2-Amino-1-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
CID 140367751
[1-Amino-2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 156064195
2-(2,5-Dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
CID 162309117
N-[2-(2-aminoethoxy)ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 172820590

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate (CID 66692797) is [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate is NC(CN1C(=O)C=CC1=O)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is HIKCMPRNSPVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c9-8(10,11)7(16)17-4(12)3-13-5(14)1-2-6(13)15/h1-2,4H,3,12H2.
What are the key properties of [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate?
[1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 252.15 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66692797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).