1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C14H17NO3 — CID 2967277

IUPAC1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-2-10-3-5-11(6-4-10)8-15-9-12(14(17)18)7-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyYLEUWWPOJSSBGF-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.68
Rot. Bonds4

About 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2967277) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2967277
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-2-10-3-5-11(6-4-10)8-15-9-12(14(17)18)7-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,17,18)
InChIKeyYLEUWWPOJSSBGF-UHFFFAOYSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 2967277) is 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CCc1ccc(CN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YLEUWWPOJSSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-10-3-5-11(6-4-10)8-15-9-12(14(17)18)7-13(15)16/h3-6,12H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2967277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).