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1312804-28-6 molecular structure
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methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate

ChemBase ID: 796030
Molecular Formular: C12H14FNO2
Molecular Mass: 223.2434632
Monoisotopic Mass: 223.10085691
SMILES and InChIs

SMILES:
N1C(CCC1c1ccc(cc1)F)C(=O)OC
Canonical SMILES:
COC(=O)C1CCC(N1)c1ccc(cc1)F
InChI:
InChI=1S/C12H14FNO2/c1-16-12(15)11-7-6-10(14-11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3
InChIKey:
GBWSFQSMXWNQKB-UHFFFAOYSA-N

Cite this record

CBID:796030 http://www.chembase.cn/molecule-796030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate
Synonyms
methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CAS Number
1312804-28-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1271 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1271 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.73862684  LogD (pH = 7.4) 1.8941257 
Log P 1.9756948  Molar Refractivity 57.3326 cm3
Polarizability 22.616966 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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