2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C15H17NO4 — CID 50888168

IUPAC2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)9-20-15(19)11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h3-6,10H,7-9H2,1-2H3
InChIKeyFGWQFNMSSPXSTR-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.15
Rot. Bonds4

About 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 50888168) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID50888168
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(C)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)9-20-15(19)11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h3-6,10H,7-9H2,1-2H3
InChIKeyFGWQFNMSSPXSTR-UHFFFAOYSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
2-methylpropyl 4-[(5E)-5-[3-[4-(2-methylpropoxycarbonyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6207380
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55399375
2-methylpropyl 4-aminobenzoate
CID 23616374
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
2-methylpropyl 4-[(1S,4R,5R)-5-hydroxy-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 138485873
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
(2-methoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204277

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 50888168) is 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(C)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is FGWQFNMSSPXSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(2)9-20-15(19)11-3-5-12(6-4-11)16-13(17)7-8-14(16)18/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 275.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 50888168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).