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569660-97-5 molecular structure
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tert-butyl (3R)-3-bromopyrrolidine-1-carboxylate

ChemBase ID: 299508
Molecular Formular: C9H16BrNO2
Molecular Mass: 250.13284
Monoisotopic Mass: 249.03644076
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CC[C@H](C1)Br
Canonical SMILES:
Br[C@@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKey:
QJTKPXFJOXKUEY-SSDOTTSWSA-N

Cite this record

CBID:299508 http://www.chembase.cn/molecule-299508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-bromopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-bromopyrrolidine-1-carboxylate
Synonyms
(R)-(-)-1-Boc-3-bromopyrrolidine
CAS Number
569660-97-5
MDL Number
MFCD17214727
PubChem SID
180685039
PubChem CID
34179476

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 34179476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8885015  LogD (pH = 7.4) 1.8885015 
Log P 1.8885015  Molar Refractivity 54.5819 cm3
Polarizability 21.30328 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
-33 (c=0.8 in chloroform) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3077 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36-50 expand Show data source
Safety Statements
26-36-57-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H319-H400 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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