methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate

C16H16N2O5 — CID 86265319

IUPACmethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(N3C(=O)CCC3=O)C2)cc1
InChIInChI=1S/C16H16N2O5/c1-23-16(22)11-4-2-10(3-5-11)15(21)17-8-12(9-17)18-13(19)6-7-14(18)20/h2-5,12H,6-9H2,1H3
InChIKeyAZIXPDFPZOMZAE-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.45
Rot. Bonds3

About methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate

methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate (PubChem CID 86265319) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate
PubChem CID86265319
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC(N3C(=O)CCC3=O)C2)cc1
InChIInChI=1S/C16H16N2O5/c1-23-16(22)11-4-2-10(3-5-11)15(21)17-8-12(9-17)18-13(19)6-7-14(18)20/h2-5,12H,6-9H2,1H3
InChIKeyAZIXPDFPZOMZAE-UHFFFAOYSA-N
XLogP0.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate (CID 86265319) is methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC(N3C(=O)CCC3=O)C2)cc1.
What is the InChIKey of methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate?
The InChIKey is AZIXPDFPZOMZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-23-16(22)11-4-2-10(3-5-11)15(21)17-8-12(9-17)18-13(19)6-7-14(18)20/h2-5,12H,6-9H2,1H3.
What are the key properties of methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate?
methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate has a molecular weight of 316.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,5-dioxopyrrolidin-1-yl)azetidine-1-carbonyl]benzoate is sourced from PubChem (CID 86265319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).