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77519-55-2 molecular structure
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2-oxo-4-phenylpyrrolidine-3-carboxylic acid

ChemBase ID: 37489
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
C1(=O)C(C(CN1)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C1C(=O)NCC1c1ccccc1
InChI:
InChI=1S/C11H11NO3/c13-10-9(11(14)15)8(6-12-10)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)
InChIKey:
UOQRZCNCICUPJO-UHFFFAOYSA-N

Cite this record

CBID:37489 http://www.chembase.cn/molecule-37489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-4-phenylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
2-oxo-4-phenylpyrrolidine-3-carboxylic acid
Synonyms
2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CAS Number
77519-55-2
MDL Number
MFCD00034391
PubChem SID
161000796
PubChem CID
2836868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2836868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9512925  H Acceptors
H Donor LogD (pH = 5.5) -0.9024513 
LogD (pH = 7.4) -2.5324912  Log P 0.6538464 
Molar Refractivity 53.1162 cm3 Polarizability 20.558327 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C11H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00069 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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