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774234-25-2 molecular structure
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tert-butyl 3-iodopyrrolidine-1-carboxylate

ChemBase ID: 63310
Molecular Formular: C9H16INO2
Molecular Mass: 297.13331
Monoisotopic Mass: 297.02257676
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CC(I)CC1
Canonical SMILES:
IC1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16INO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3
InChIKey:
CFTPTQLIAIOWLK-UHFFFAOYSA-N

Cite this record

CBID:63310 http://www.chembase.cn/molecule-63310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-iodopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-iodopyrrolidine-1-carboxylate
Synonyms
1-(tert-Butoxycarbonyl)-3-iodopyrrolidine
CAS Number
774234-25-2
MDL Number
MFCD12031283
PubChem SID
162029049
PubChem CID
23251108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23251108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1370475  LogD (pH = 7.4) 2.1370475 
Log P 2.1370475  Molar Refractivity 59.9568 cm3
Polarizability 23.606956 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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