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100394-11-4 molecular structure
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1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 118097
Molecular Formular: C13H13NO4
Molecular Mass: 247.24662
Monoisotopic Mass: 247.0844579
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)c1ccc(C(=O)C)cc1
Canonical SMILES:
OC(=O)C1CN(C(=O)C1)c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKey:
SQGYWRZISBCKMW-UHFFFAOYSA-N

Cite this record

CBID:118097 http://www.chembase.cn/molecule-118097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
100394-11-4
MDL Number
MFCD01571218
PubChem SID
162089450
PubChem CID
4118828

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2169-0485 external link Add to cart Please log in.
Data Source Data ID
PubChem 4118828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6256661  H Acceptors
H Donor LogD (pH = 5.5) -1.6322674 
LogD (pH = 7.4) -3.095585  Log P 0.2383247 
Molar Refractivity 63.4209 cm3 Polarizability 24.308928 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.307 expand Show data source
Purity
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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