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568558-24-7 molecular structure
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1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 30682
Molecular Formular: C13H15NO4
Molecular Mass: 249.2625
Monoisotopic Mass: 249.10010797
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1N1CC(CC1=O)C(=O)O
InChI:
InChI=1S/C13H15NO4/c1-2-18-11-6-4-3-5-10(11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKey:
OBDVPBLMUOHJQO-UHFFFAOYSA-N

Cite this record

CBID:30682 http://www.chembase.cn/molecule-30682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(2-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(2-Ethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
568558-24-7
MDL Number
MFCD03834521
PubChem SID
160993989
PubChem CID
3709814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3709814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9952445  H Acceptors
H Donor LogD (pH = 5.5) -0.63423413 
LogD (pH = 7.4) -2.2819774  Log P 0.87981385 
Molar Refractivity 64.2299 cm3 Polarizability 24.924547 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105 - 107°C expand Show data source
Partition Coefficient
0.749 expand Show data source
Hydrophobicity(logP)
2.254 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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