methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate

C17H20N2O6 — CID 123349111

IUPACmethyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCNC(=O)C2CN(C)C(=O)C2=O)c1
InChIInChI=1S/C17H20N2O6/c1-19-10-13(14(20)16(19)22)15(21)18-7-4-8-25-12-6-3-5-11(9-12)17(23)24-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,18,21)
InChIKeyKQLNESKWJKOPLR-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.02
Rot. Bonds7

About methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate

methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate (PubChem CID 123349111) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
PubChem CID123349111
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCNC(=O)C2CN(C)C(=O)C2=O)c1
InChIInChI=1S/C17H20N2O6/c1-19-10-13(14(20)16(19)22)15(21)18-7-4-8-25-12-6-3-5-11(9-12)17(23)24-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,18,21)
InChIKeyKQLNESKWJKOPLR-UHFFFAOYSA-N
XLogP0.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate?
The IUPAC name of methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate (CID 123349111) is methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate?
The canonical SMILES for methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate is COC(=O)c1cccc(OCCCNC(=O)C2CN(C)C(=O)C2=O)c1.
What is the InChIKey of methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate?
The InChIKey is KQLNESKWJKOPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-19-10-13(14(20)16(19)22)15(21)18-7-4-8-25-12-6-3-5-11(9-12)17(23)24-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,18,21).
What are the key properties of methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate?
methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate has a molecular weight of 348.36 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate is sourced from PubChem (CID 123349111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).