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566154-63-0 molecular structure
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1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 17037
Molecular Formular: C11H10FNO3
Molecular Mass: 223.2004032
Monoisotopic Mass: 223.06447141
SMILES and InChIs

SMILES:
N1(c2cc(ccc2)F)CC(CC1=O)C(=O)O
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)c1cccc(c1)F
InChI:
InChI=1S/C11H10FNO3/c12-8-2-1-3-9(5-8)13-6-7(11(15)16)4-10(13)14/h1-3,5,7H,4,6H2,(H,15,16)
InChIKey:
MIRPNVFOUKDBEF-UHFFFAOYSA-N

Cite this record

CBID:17037 http://www.chembase.cn/molecule-17037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(3-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
566154-63-0
MDL Number
MFCD01569310
PubChem SID
160980344
PubChem CID
2985727

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7796977  H Acceptors
H Donor LogD (pH = 5.5) -0.89842737 
LogD (pH = 7.4) -2.4482095  Log P 0.8233791 
Molar Refractivity 53.2345 cm3 Polarizability 20.31193 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.644 expand Show data source
Hydrophobicity(logP)
2.004 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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