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476493-40-0 molecular structure
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tert-butyl 3-cyanopyrrolidine-1-carboxylate

ChemBase ID: 63862
Molecular Formular: C10H16N2O2
Molecular Mass: 196.24624
Monoisotopic Mass: 196.12117776
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCC(C#N)C1
Canonical SMILES:
N#CC1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3
InChIKey:
VDDMCMFPUSCJNA-UHFFFAOYSA-N

Cite this record

CBID:63862 http://www.chembase.cn/molecule-63862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-cyanopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-cyanopyrrolidine-1-carboxylate
Synonyms
N-Boc-3-Cyanopyrrolidine
1-Boc-pyrrolidine-3-carbonitrile
tert-Butyl 3-cyanopyrrolidine-1-carboxylate
1-Boc-3-cyanopyrrolidine
tert-Butyl 3-cyanopyrrolidine-1-carboxylate
1-Boc-3-氰基吡咯烷
CAS Number
476493-40-0
MDL Number
MFCD05662780
MFCD03001709
PubChem SID
162029601
PubChem CID
2756787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9327129  LogD (pH = 7.4) 0.9327129 
Log P 0.9327129  Molar Refractivity 52.2947 cm3
Polarizability 20.195545 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 expand Show data source
Purity
>95% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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