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845546-23-8 molecular structure
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1-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

ChemBase ID: 33867
Molecular Formular: C12H12FNO3
Molecular Mass: 237.2269832
Monoisotopic Mass: 237.08012147
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)C(=O)O)Cc1cc(F)ccc1
Canonical SMILES:
OC(=O)C1CC(=O)N(C1)Cc1cccc(c1)F
InChI:
InChI=1S/C12H12FNO3/c13-10-3-1-2-8(4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
InChIKey:
FSLHDGFWLYQYCX-UHFFFAOYSA-N

Cite this record

CBID:33867 http://www.chembase.cn/molecule-33867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
Synonyms
1-(3-Fluorobenzyl)-5-oxo-pyrrolidine-3-carboxylic acid
1-(3-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CAS Number
845546-23-8
MDL Number
MFCD09040073
PubChem SID
160997174
PubChem CID
20109606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9987028  H Acceptors
H Donor LogD (pH = 5.5) -0.6208339 
LogD (pH = 7.4) -2.26992  Log P 0.8898938 
Molar Refractivity 58.0695 cm3 Polarizability 22.138878 Å3
Polar Surface Area 57.61 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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