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1260611-20-8 molecular structure
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(3R,4S)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 800072
Molecular Formular: C12H12F3NO2
Molecular Mass: 259.2243896
Monoisotopic Mass: 259.08201329
SMILES and InChIs

SMILES:
N1C[C@@H]([C@H](C1)c1c(cccc1)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CNC[C@@H]1c1ccccc1C(F)(F)F
InChI:
InChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m1/s1
InChIKey:
CDBDQHBPLLUGEZ-BDAKNGLRSA-N

Cite this record

CBID:800072 http://www.chembase.cn/molecule-800072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R,4S)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
Synonyms
(3R,4S)-4-(2-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
CAS Number
1260611-20-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15460 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15460 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.241064  H Acceptors
H Donor LogD (pH = 5.5) -0.5052592 
LogD (pH = 7.4) -0.5034778  Log P -0.5034096 
Molar Refractivity 58.8606 cm3 Polarizability 22.043726 Å3
Polar Surface Area 49.33 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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