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1260594-84-0 molecular structure
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tert-butyl (3R,4R)-3-(bromomethyl)-4-phenylpyrrolidine-1-carboxylate

ChemBase ID: 799903
Molecular Formular: C16H22BrNO2
Molecular Mass: 340.25538
Monoisotopic Mass: 339.08339095
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@@H](C1)c1ccccc1)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@H]1CN(C[C@H]1c1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKey:
FGJBRSMEBMHCFL-KBPBESRZSA-N

Cite this record

CBID:799903 http://www.chembase.cn/molecule-799903.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-phenylpyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R,4R)-3-(bromomethyl)-4-phenylpyrrolidine-1-carboxylate
Synonyms
(3S,4R)-tert-butyl 3-(bromomethyl)-4-phenylpyrrolidine-1-carboxylate
CAS Number
1260594-84-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15288 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) 3.504827  LogD (pH = 7.4) 3.504827 
Log P 3.504827  Molar Refractivity 84.1321 cm3
Polarizability 32.56345 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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