3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

C15H19NO3 — CID 105360039

IUPAC3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C2(CC)CC(=O)NC2C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-3-10-5-7-11(8-6-10)15(4-2)9-12(17)16-13(15)14(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWWILBBOYPPVYQW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.87
Rot. Bonds4

About 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid

3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105360039) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105360039
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
SMILESCCc1ccc(C2(CC)CC(=O)NC2C(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-3-10-5-7-11(8-6-10)15(4-2)9-12(17)16-13(15)14(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWWILBBOYPPVYQW-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360291
4-(4-ethylphenyl)-4-methyl-5-(2-methylpropyl)pyrrolidin-2-one
CID 66108959
3-methyl-5-oxo-3-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 105360048
1-[2-(chloromethyl)-1-ethylcyclopropyl]-4-ethylbenzene
CID 81358554
3-butan-2-yl-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359974
3-(cyclobutylmethyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359808
3-(3-fluoro-4-methylphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359955
7,9-dimethyl-3-oxo-2-azaspiro[4.5]decane-1-carboxylic acid
CID 105359830
4-(4-ethylphenyl)-4-methylpyrrolidin-2-one
CID 66106295
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 105360076
ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
1,4-diethylbenzene;oxoalumane
CID 174317758

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid (CID 105360039) is 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is CCc1ccc(C2(CC)CC(=O)NC2C(=O)O)cc1.
What is the InChIKey of 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is WWILBBOYPPVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10-5-7-11(8-6-10)15(4-2)9-12(17)16-13(15)14(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid?
3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105360039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).