1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 168690179

IUPAC1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(O)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO4/c1-8(9-2-4-11(15)5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,8,10,15H,6-7H2,1H3,(H,17,18)
InChIKeyNXBJZRMAGWUVMA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.39
Rot. Bonds3

About 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690179) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690179
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(O)cc1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H15NO4/c1-8(9-2-4-11(15)5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,8,10,15H,6-7H2,1H3,(H,17,18)
InChIKeyNXBJZRMAGWUVMA-UHFFFAOYSA-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

5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
1-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82124051
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713150
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 10263949
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
N-[2-[2-(4-hydroxyphenoxy)propanoylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108539874
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690179) is 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is CC(c1ccc(O)cc1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NXBJZRMAGWUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(9-2-4-11(15)5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,8,10,15H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(4-hydroxyphenyl)ethyl]-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 1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).