(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 94076258

IUPAC(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO4/c1-2-8-3-4-11(15)10(5-8)14-7-9(13(17)18)6-12(14)16/h3-5,9,15H,2,6-7H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyOJBGERKIUZLGLS-VIFPVBQESA-N
MW249.27 g/mol
LogP1.39
Rot. Bonds3

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

(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94076258) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94076258
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO4/c1-2-8-3-4-11(15)10(5-8)14-7-9(13(17)18)6-12(14)16/h3-5,9,15H,2,6-7H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyOJBGERKIUZLGLS-VIFPVBQESA-N
XLogP1.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691672
1-(2-bromo-4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696281
(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 100804800
(3R)-1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076266
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
N-(3-ethylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46687180
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947
1-(2-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 51148262
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055
N-(3-ethylphenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46686190
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94076258) is (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is CCc1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1.
What is the InChIKey of (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OJBGERKIUZLGLS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-8-3-4-11(15)10(5-8)14-7-9(13(17)18)6-12(14)16/h3-5,9,15H,2,6-7H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-ethyl-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94076258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).