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1049978-66-6 molecular structure
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(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride

ChemBase ID: 288583
Molecular Formular: C12H13ClF3NO2
Molecular Mass: 295.6853296
Monoisotopic Mass: 295.058691
SMILES and InChIs

SMILES:
O=C([C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)O.Cl
Canonical SMILES:
OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F.Cl
InChI:
InChI=1S/C12H12F3NO2.ClH/c13-12(14,15)8-3-1-7(2-4-8)9-5-16-6-10(9)11(17)18;/h1-4,9-10,16H,5-6H2,(H,17,18);1H/t9-,10+;/m1./s1
InChIKey:
KHEKJMKAVRTDKQ-UXQCFNEQSA-N

Cite this record

CBID:288583 http://www.chembase.cn/molecule-288583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride
IUPAC Traditional name
(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride
Synonyms
trans-4-(4-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid hydrochloride
CAS Number
1049978-66-6
PubChem SID
180674114
PubChem CID
53484891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD209428 Please log in.
Data Source Data ID
PubChem 53484891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2386503  H Acceptors
H Donor LogD (pH = 5.5) -0.50525147 
LogD (pH = 7.4) -0.50344133  Log P -0.50339705 
Molar Refractivity 58.8606 cm3 Polarizability 22.043718 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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