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

C13H14N2O4 — CID 62026931

IUPACmethyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O4/c1-15(10-7-11(16)14-12(10)17)9-6-4-3-5-8(9)13(18)19-2/h3-6,10H,7H2,1-2H3,(H,14,16,17)
InChIKeyZCWFGFXOXIJPAU-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.32
Rot. Bonds3

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

methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate (PubChem CID 62026931) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate
PubChem CID62026931
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O4/c1-15(10-7-11(16)14-12(10)17)9-6-4-3-5-8(9)13(18)19-2/h3-6,10H,7H2,1-2H3,(H,14,16,17)
InChIKeyZCWFGFXOXIJPAU-UHFFFAOYSA-N
XLogP0.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
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 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate (CID 62026931) is methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)C1CC(=O)NC1=O.
What is the InChIKey of methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate?
The InChIKey is ZCWFGFXOXIJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15(10-7-11(16)14-12(10)17)9-6-4-3-5-8(9)13(18)19-2/h3-6,10H,7H2,1-2H3,(H,14,16,17).
What are the key properties of methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate?
methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate has a molecular weight of 262.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dioxopyrrolidin-3-yl)-methylamino]benzoate is sourced from PubChem (CID 62026931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).