3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid

C11H14F3N3O5 — CID 171925036

IUPAC3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7)
InChIKeyXOFCKIGEHCHDQV-UHFFFAOYSA-N
MW325.24 g/mol
LogP-0.99
Rot. Bonds5

About 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid

3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 171925036) has the molecular formula C11H14F3N3O5 and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID171925036
Molecular FormulaC11H14F3N3O5
Molecular Weight325.24 g/mol
Exact Mass325.09
IUPAC Name3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESNCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7)
InChIKeyXOFCKIGEHCHDQV-UHFFFAOYSA-N
XLogP-0.99
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 171925036) is 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid is NCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XOFCKIGEHCHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3.C2HF3O2/c10-4-3-7(13)11-5-6-12-8(14)1-2-9(12)15;3-2(4,5)1(6)7/h1-2H,3-6,10H2,(H,11,13);(H,6,7).
What are the key properties of 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid?
3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 325.24 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).