methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate

C13H14N2O4 — CID 117026428

IUPACmethyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C)C(=O)C1=O
InChIInChI=1S/C13H14N2O4/c1-14-7-8-15(12(17)11(14)16)10-6-4-3-5-9(10)13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyQYQSREBHRILSDP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.28
Rot. Bonds2

About methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate

methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate (PubChem CID 117026428) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
PubChem CID117026428
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CCN(C)C(=O)C1=O
InChIInChI=1S/C13H14N2O4/c1-14-7-8-15(12(17)11(14)16)10-6-4-3-5-9(10)13(18)19-2/h3-6H,7-8H2,1-2H3
InChIKeyQYQSREBHRILSDP-UHFFFAOYSA-N
XLogP0.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate 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-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
methyl 2-(2,3-dioxomorpholin-4-yl)benzoate
CID 117005546
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzoic acid
CID 63778034
ethane;methyl 2-dimethoxyboranylbenzoate
CID 91505681
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117412521

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate (CID 117026428) is methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate is COC(=O)c1ccccc1N1CCN(C)C(=O)C1=O.
What is the InChIKey of methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate?
The InChIKey is QYQSREBHRILSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-14-7-8-15(12(17)11(14)16)10-6-4-3-5-9(10)13(18)19-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate?
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate has a molecular weight of 262.27 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate is sourced from PubChem (CID 117026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).