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1260596-81-3 molecular structure
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tert-butyl (3R,4R)-3-(bromomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate

ChemBase ID: 800020
Molecular Formular: C16H21Br2NO2
Molecular Mass: 419.15144
Monoisotopic Mass: 416.99390292
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@@H](C1)c1ccc(cc1)Br)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@H]1CN(C[C@H]1c1ccc(cc1)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)11-4-6-13(18)7-5-11/h4-7,12,14H,8-10H2,1-3H3/t12-,14-/m0/s1
InChIKey:
YEFNLVUWSVGFJJ-JSGCOSHPSA-N

Cite this record

CBID:800020 http://www.chembase.cn/molecule-800020.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-(4-bromophenyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(bromomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
Synonyms
(3S,4R)-tert-butyl 3-(bromomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CAS Number
1260596-81-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15407 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15407 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 91.7549 cm3 Polarizability 35.499638 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.2735796 
LogD (pH = 7.4) 4.2735796  Log P 4.2735796 

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

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