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1260596-94-8 molecular structure
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tert-butyl (3R,4R)-3-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

ChemBase ID: 800081
Molecular Formular: C17H23F3N2O2
Molecular Mass: 344.3719296
Monoisotopic Mass: 344.17116265
SMILES and InChIs

SMILES:
N1(C[C@H]([C@@H](C1)c1cc(ccc1)C(F)(F)F)CN)C(=O)OC(C)(C)C
Canonical SMILES:
NC[C@@H]1CN(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-12(8-21)14(10-22)11-5-4-6-13(7-11)17(18,19)20/h4-7,12,14H,8-10,21H2,1-3H3/t12-,14+/m1/s1
InChIKey:
QHSNWDMSFBLIJO-OCCSQVGLSA-N

Cite this record

CBID:800081 http://www.chembase.cn/molecule-800081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R,4R)-3-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
Synonyms
(3R,4R)-tert-butyl 3-(aminomethyl)-4-(3-(trifluoromethyl)phenyl)pyrrolidine-1-carboxylate
CAS Number
1260596-94-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15469 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15469 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) -0.26267156  LogD (pH = 7.4) 0.5819732 
Log P 2.7357066  Molar Refractivity 85.7288 cm3
Polarizability 32.507137 Å3 Polar Surface Area 55.56 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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