2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid

C11H13F3N2O6 — CID 162309117

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)OCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O4.C2HF3O2/c10-4-3-9(14)15-6-5-11-7(12)1-2-8(11)13;3-2(4,5)1(6)7/h1-2H,3-6,10H2;(H,6,7)
InChIKeyXUFGLGKYZAWGQW-UHFFFAOYSA-N
MW326.23 g/mol
LogP-0.56
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid

2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 162309117) has the molecular formula C11H13F3N2O6 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
PubChem CID162309117
Molecular FormulaC11H13F3N2O6
Molecular Weight326.23 g/mol
Exact Mass326.07
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)OCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O4.C2HF3O2/c10-4-3-9(14)15-6-5-11-7(12)1-2-8(11)13;3-2(4,5)1(6)7/h1-2H,3-6,10H2;(H,6,7)
InChIKeyXUFGLGKYZAWGQW-UHFFFAOYSA-N
XLogP-0.56
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-Amino-2-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
CID 66692797
1-(2-(2-Aminoethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 68636016
1-[3-[2-[2-(3-Aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 69260974
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-Amino-1-(2,5-dioxopyrrol-1-yl)ethyl] 2,2,2-trifluoroacetate
CID 140367751
N-(29-Amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide 2,2,2-trifluoroacetate
CID 154704767
1-[2-(2-Aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;2,2,2-trifluoroacetic acid
CID 158480109
N-[2-(2-aminoethoxy)ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 172820590
3-[(2S)-2-amino-3-(2,5-dioxopyrrol-1-yl)propoxy]-N,N-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 176080692

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid (CID 162309117) is 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is NCCC(=O)OCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XUFGLGKYZAWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.C2HF3O2/c10-4-3-9(14)15-6-5-11-7(12)1-2-8(11)13;3-2(4,5)1(6)7/h1-2H,3-6,10H2;(H,6,7).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid?
2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 326.23 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162309117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).