methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate

C7H9NO4 — CID 126971567

IUPACmethyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(C)C1=O
InChIInChI=1S/C7H9NO4/c1-3-5(9)4(6(10)8-3)7(11)12-2/h3-4H,1-2H3,(H,8,10)
InChIKeyBPOTVBNBQZLAMM-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.14
Rot. Bonds1

About methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate

methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 126971567) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID126971567
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NC(C)C1=O
InChIInChI=1S/C7H9NO4/c1-3-5(9)4(6(10)8-3)7(11)12-2/h3-4H,1-2H3,(H,8,10)
InChIKeyBPOTVBNBQZLAMM-UHFFFAOYSA-N
XLogP-1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
CID 19898238
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
(3S,6S,9R,12S,15S)-3,6,9,12,15-pentamethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102149559
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (3S,6S)-6-(4-bromophenyl)-2,4-dioxopiperidine-3-carboxylate
CID 1491703
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl 3,4,5-trihydroxy-6-oxopiperidine-2-carboxylate
CID 130020032
methyl (2S,3R)-2-methyl-5-oxopyrrolidine-3-carboxylate
CID 124705892
methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
CID 82412180
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate (CID 126971567) is methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NC(C)C1=O.
What is the InChIKey of methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is BPOTVBNBQZLAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-3-5(9)4(6(10)8-3)7(11)12-2/h3-4H,1-2H3,(H,8,10).
What are the key properties of methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate?
methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126971567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).