methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C14H15NO4 — CID 82969909

IUPACmethyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1C(=O)CC(C)C1=O
InChIInChI=1S/C14H15NO4/c1-9-7-12(16)15(13(9)17)8-10-5-3-4-6-11(10)14(18)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeyMQDOQYGDOSKGDX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate

methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 82969909) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID82969909
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1C(=O)CC(C)C1=O
InChIInChI=1S/C14H15NO4/c1-9-7-12(16)15(13(9)17)8-10-5-3-4-6-11(10)14(18)19-2/h3-6,9H,7-8H2,1-2H3
InChIKeyMQDOQYGDOSKGDX-UHFFFAOYSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
CID 82954357
2-amino-6-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 104824948
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetic acid
CID 105345382
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
2-methyl-2-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 75392464
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 62019696
3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 55128079

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 82969909) is methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1C(=O)CC(C)C1=O.
What is the InChIKey of methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is MQDOQYGDOSKGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-7-12(16)15(13(9)17)8-10-5-3-4-6-11(10)14(18)19-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 82969909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).