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

ChemBase ID: 800090
Molecular Formular: C12H12F3NO2
Molecular Mass: 259.2243896
Monoisotopic Mass: 259.08201329
SMILES and InChIs

SMILES:
N1C[C@H]([C@@H](C1)c1ccc(cc1)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CNC[C@H]1c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C12H12F3NO2/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)/t9-,10+/m0/s1
InChIKey:
MFKDNBMRBWNZTH-VHSXEESVSA-N

Cite this record

CBID:800090 http://www.chembase.cn/molecule-800090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
Synonyms
(3S,4R)-4-(4-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid
CAS Number
1049978-66-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15478 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15478 external link Add to cart Please log in.
Data Source Data ID

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
>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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