[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate

C13H13F3N2O6 — CID 155276707

IUPAC[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
SMILESCN(OC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F)C(=O)CCC=O
InChIInChI=1S/C13H13F3N2O6/c1-17(9(20)3-2-6-19)24-12(23)7-8(13(14,15)16)18-10(21)4-5-11(18)22/h4-6,8H,2-3,7H2,1H3
InChIKeyDZPBOLBJQPFEKF-UHFFFAOYSA-N
MW350.25 g/mol
LogP0.13
Rot. Bonds6

About [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate

[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate (PubChem CID 155276707) has the molecular formula C13H13F3N2O6 and a molecular weight of 350.25 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
PubChem CID155276707
Molecular FormulaC13H13F3N2O6
Molecular Weight350.25 g/mol
Exact Mass350.07
IUPAC Name[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
SMILESCN(OC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F)C(=O)CCC=O
InChIInChI=1S/C13H13F3N2O6/c1-17(9(20)3-2-6-19)24-12(23)7-8(13(14,15)16)18-10(21)4-5-11(18)22/h4-6,8H,2-3,7H2,1H3
InChIKeyDZPBOLBJQPFEKF-UHFFFAOYSA-N
XLogP0.13
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate (CID 155276707) is [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate is CN(OC(=O)CC(N1C(=O)C=CC1=O)C(F)(F)F)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
The InChIKey is DZPBOLBJQPFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O6/c1-17(9(20)3-2-6-19)24-12(23)7-8(13(14,15)16)18-10(21)4-5-11(18)22/h4-6,8H,2-3,7H2,1H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate?
[methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate has a molecular weight of 350.25 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 155276707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).