methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate

C14H15NO4 — CID 22730271

IUPACmethyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(C)(C)C2=O)cc1
InChIInChI=1S/C14H15NO4/c1-14(2)8-11(16)15(13(14)18)10-6-4-9(5-7-10)12(17)19-3/h4-7H,8H2,1-3H3
InChIKeyJEJCBEWDWQTRFX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.76
Rot. Bonds2

About methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate

methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 22730271) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID22730271
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(C)(C)C2=O)cc1
InChIInChI=1S/C14H15NO4/c1-14(2)8-11(16)15(13(14)18)10-6-4-9(5-7-10)12(17)19-3/h4-7H,8H2,1-3H3
InChIKeyJEJCBEWDWQTRFX-UHFFFAOYSA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.76
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

5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 65298280
methyl 4-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 6543396
methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 98171819
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 22730271) is methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2C(=O)CC(C)(C)C2=O)cc1.
What is the InChIKey of methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is JEJCBEWDWQTRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2)8-11(16)15(13(14)18)10-6-4-9(5-7-10)12(17)19-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate?
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 22730271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).