(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate

C14H13NO7 — CID 142704886

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)ON2C(=O)CCC2=O)ccc1OC(C)=O
InChIInChI=1S/C14H13NO7/c1-8(16)21-10-4-3-9(7-11(10)20-2)14(19)22-15-12(17)5-6-13(15)18/h3-4,7H,5-6H2,1-2H3
InChIKeyUEUHIPQHMIBPHQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.84
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate

(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate (PubChem CID 142704886) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
PubChem CID142704886
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)ON2C(=O)CCC2=O)ccc1OC(C)=O
InChIInChI=1S/C14H13NO7/c1-8(16)21-10-4-3-9(7-11(10)20-2)14(19)22-15-12(17)5-6-13(15)18/h3-4,7H,5-6H2,1-2H3
InChIKeyUEUHIPQHMIBPHQ-UHFFFAOYSA-N
XLogP0.84
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
[4-[2-[acetyl(methyl)amino]propanoyl]-2-methoxyphenyl] acetate
CID 91753552

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate (CID 142704886) is (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)ON2C(=O)CCC2=O)ccc1OC(C)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate?
The InChIKey is UEUHIPQHMIBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-8(16)21-10-4-3-9(7-11(10)20-2)14(19)22-15-12(17)5-6-13(15)18/h3-4,7H,5-6H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate?
(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate has a molecular weight of 307.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 142704886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).