methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate

C15H15NO4 — CID 4967746

IUPACmethyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
SMILESCCC=C1CC(=O)N(c2ccccc2C(=O)OC)C1=O
InChIInChI=1S/C15H15NO4/c1-3-6-10-9-13(17)16(14(10)18)12-8-5-4-7-11(12)15(19)20-2/h4-8H,3,9H2,1-2H3
InChIKeyVRDABMQAIBGYIP-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.07
Rot. Bonds3

About methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate

methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate (PubChem CID 4967746) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
PubChem CID4967746
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
SMILESCCC=C1CC(=O)N(c2ccccc2C(=O)OC)C1=O
InChIInChI=1S/C15H15NO4/c1-3-6-10-9-13(17)16(14(10)18)12-8-5-4-7-11(12)15(19)20-2/h4-8H,3,9H2,1-2H3
InChIKeyVRDABMQAIBGYIP-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
CID 1180128
1-(2,6-dimethylphenyl)-3-propylidenepyrrolidine-2,5-dione
CID 4898136
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-(2,6-dioxo-4-phenyl-1,3-diazinan-1-yl)benzoate
CID 42868328
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
CID 11772167
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
CID 11371270
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2,3-dioxomorpholin-4-yl)benzoate
CID 117005546
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate (CID 4967746) is methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate is CCC=C1CC(=O)N(c2ccccc2C(=O)OC)C1=O.
What is the InChIKey of methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate?
The InChIKey is VRDABMQAIBGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-6-10-9-13(17)16(14(10)18)12-8-5-4-7-11(12)15(19)20-2/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate?
methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate has a molecular weight of 273.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate is sourced from PubChem (CID 4967746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).