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915390-10-2 molecular structure
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[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 799930
Molecular Formular: C11H14FNO
Molecular Mass: 195.2333632
Monoisotopic Mass: 195.10594229
SMILES and InChIs

SMILES:
C(O)[C@H]1CNC[C@@H]1c1cc(ccc1)F
Canonical SMILES:
OC[C@H]1CNC[C@@H]1c1cccc(c1)F
InChI:
InChI=1S/C11H14FNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m1/s1
InChIKey:
HOJIBLLFDVLDFW-MWLCHTKSSA-N

Cite this record

CBID:799930 http://www.chembase.cn/molecule-799930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]methanol
Synonyms
((3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl)methanol
CAS Number
915390-10-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15317 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15317 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.409715  H Acceptors
H Donor LogD (pH = 5.5) -2.4103856 
LogD (pH = 7.4) -2.0445602  Log P 0.8242487 
Molar Refractivity 53.3189 cm3 Polarizability 20.532328 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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