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1260602-18-3 molecular structure
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tert-butyl (3S,4S)-3-(bromomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

ChemBase ID: 800086
Molecular Formular: C17H21BrF3NO2
Molecular Mass: 408.2533496
Monoisotopic Mass: 407.07077558
SMILES and InChIs

SMILES:
N1(C[C@H]([C@H](C1)c1cc(ccc1)C(F)(F)F)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@@H]1CN(C[C@@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H21BrF3NO2/c1-16(2,3)24-15(23)22-9-12(8-18)14(10-22)11-5-4-6-13(7-11)17(19,20)21/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m1/s1
InChIKey:
WDIKIFMLVKPIIU-TZMCWYRMSA-N

Cite this record

CBID:800086 http://www.chembase.cn/molecule-800086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S,4S)-3-(bromomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S,4S)-3-(bromomethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
Synonyms
(3R,4S)-tert-butyl 3-(bromomethyl)-4-(3-(trifluoromethyl)phenyl)pyrrolidine-1-carboxylate
CAS Number
1260602-18-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15474 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.382675  LogD (pH = 7.4) 4.382675 
Log P 4.382675  Molar Refractivity 90.1058 cm3
Polarizability 33.880894 Å3 Polar Surface Area 29.54 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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