1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C14H17NO3 — CID 17389686

IUPAC1-ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(C(CC1=O)C(=O)O)C2=CC=CC(=C2)C
InChIInChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-6-4-5-9(2)7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyKUIOWASZZVAXFA-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.20
Rot. Bonds3

About 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 17389686) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID17389686
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(C(CC1=O)C(=O)O)C2=CC=CC(=C2)C
InChIInChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-6-4-5-9(2)7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyKUIOWASZZVAXFA-UHFFFAOYSA-N
XLogP1.20
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
3-(2-Methylpropanoylamino)-3-phenylpropanoic acid
CID 4245294
5-Hydroxy-1-methyl-5-(3-methylphenyl)pyrrolidin-2-one
CID 3042359
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
1-[2-(4-Methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 4121251
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277
1-(4-Isopropylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3918504

Frequently Asked Questions

What is the IUPAC name of 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 17389686) is 1-ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCN1C(C(CC1=O)C(=O)O)C2=CC=CC(=C2)C.
What is the InChIKey of 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KUIOWASZZVAXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-6-4-5-9(2)7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 17389686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).