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1260594-63-5 molecular structure
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tert-butyl (3R,4R)-3-(bromomethyl)-4-(3-bromophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 800009
Molecular Formular: C16H21Br2NO2
Molecular Mass: 419.15144
Monoisotopic Mass: 416.99390292
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@@H](C1)c1cc(ccc1)Br)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@H]1CN(C[C@H]1c1cccc(c1)Br)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21Br2NO2/c1-16(2,3)21-15(20)19-9-12(8-17)14(10-19)11-5-4-6-13(18)7-11/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKey:
NYBNXLFRPLCSKW-JSGCOSHPSA-N

Cite this record

CBID:800009 http://www.chembase.cn/molecule-800009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R,4R)-3-(bromomethyl)-4-(3-bromophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(bromomethyl)-4-(3-bromophenyl)pyrrolidine-1-carboxylate
Synonyms
(3S,4R)-tert-butyl 3-(bromomethyl)-4-(3-bromophenyl)pyrrolidine-1-carboxylate
CAS Number
1260594-63-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15396 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) 4.2735796  LogD (pH = 7.4) 4.2735796 
Log P 4.2735796  Molar Refractivity 91.7549 cm3
Polarizability 35.49966 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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