methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate

C9H12N2O5 — CID 112617395

IUPACmethyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C9H12N2O5/c1-9(2)8(15)10-5(12)4-11(9)6(13)7(14)16-3/h4H2,1-3H3,(H,10,12,15)
InChIKeyMOTHHATXTRHAEO-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.58
Rot. Bonds

About methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate

methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate (PubChem CID 112617395) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
PubChem CID112617395
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Namemethyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C9H12N2O5/c1-9(2)8(15)10-5(12)4-11(9)6(13)7(14)16-3/h4H2,1-3H3,(H,10,12,15)
InChIKeyMOTHHATXTRHAEO-UHFFFAOYSA-N
XLogP-1.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate 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-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
4-(2-methoxyacetyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076122
4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
CID 116678286
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921
4-(3-amino-2-methylpropanoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073778
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66074634
4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66067869
3,3-dimethyl-4-(2-propan-2-yloxyacetyl)piperazine-2,6-dione
CID 112603296
2-[(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 66067482
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
N-cyclopentyl-2,2-dimethyl-3,5-dioxopiperazine-1-carbothioamide
CID 116509231
2,2-dimethyl-3,5-dioxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 113463021

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate (CID 112617395) is methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate is COC(=O)C(=O)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate?
The InChIKey is MOTHHATXTRHAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-9(2)8(15)10-5(12)4-11(9)6(13)7(14)16-3/h4H2,1-3H3,(H,10,12,15).
What are the key properties of methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate?
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate has a molecular weight of 228.20 g/mol, XLogP of -1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate is sourced from PubChem (CID 112617395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).