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1039826-29-3 molecular structure
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tert-butyl (2R)-2-(bromomethyl)pyrrolidine-1-carboxylate

ChemBase ID: 52603
Molecular Formular: C10H18BrNO2
Molecular Mass: 264.15942
Monoisotopic Mass: 263.05209082
SMILES and InChIs

SMILES:
C1CN([C@H](C1)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrC[C@H]1CCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKey:
OSMADJAEHVCZKN-MRVPVSSYSA-N

Cite this record

CBID:52603 http://www.chembase.cn/molecule-52603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-(bromomethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2R)-2-(bromomethyl)pyrrolidine-1-carboxylate
Synonyms
(R)-tert-Butyl 2-(bromomethyl)pyrrolidine-1-carboxylate
CAS Number
1039826-29-3
MDL Number
MFCD12912139
PubChem SID
162057366
PubChem CID
46863926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057261 external link Add to cart Please log in.
Data Source Data ID
PubChem 46863926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4058642  LogD (pH = 7.4) 2.4058642 
Log P 2.4058642  Molar Refractivity 59.2265 cm3
Polarizability 23.109104 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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