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

C14H17NO3 — CID 45032271

IUPAC1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)CC(C(=O)O)C1c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyUKAGVVHRYCYKJP-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.99
Rot. Bonds3

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

1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 45032271) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID45032271
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCN1C(=O)CC(C(=O)O)C1c1ccccc1C
InChIInChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyUKAGVVHRYCYKJP-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 45032271) is 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCN1C(=O)CC(C(=O)O)C1c1ccccc1C.
What is the InChIKey of 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UKAGVVHRYCYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-15-12(16)8-11(14(17)18)13(15)10-7-5-4-6-9(10)2/h4-7,11,13H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 45032271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).