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

C19H18N2O4 — CID 2882431

IUPACmethyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(NCc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3
InChIKeyJIIVITPPXZJAHL-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.89
Rot. Bonds5

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

methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 2882431) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID2882431
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(NCc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3
InChIKeyJIIVITPPXZJAHL-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.89
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 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 2882431) is methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(NCc3ccccc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JIIVITPPXZJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-19(24)14-7-9-15(10-8-14)21-17(22)11-16(18(21)23)20-12-13-5-3-2-4-6-13/h2-10,16,20H,11-12H2,1H3.
What are the key properties of methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 338.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 2882431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).