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274692-07-8 molecular structure
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tert-butyl (3R)-3-(cyanomethyl)pyrrolidine-1-carboxylate

ChemBase ID: 810881
Molecular Formular: C11H18N2O2
Molecular Mass: 210.27282
Monoisotopic Mass: 210.13682783
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)CC#N)C(=O)OC(C)(C)C
Canonical SMILES:
N#CC[C@H]1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-5,7-8H2,1-3H3/t9-/m0/s1
InChIKey:
IPLBXZOFLWOERN-VIFPVBQESA-N

Cite this record

CBID:810881 http://www.chembase.cn/molecule-810881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-(cyanomethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-(cyanomethyl)pyrrolidine-1-carboxylate
Synonyms
(R)-3-CYANOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
274692-07-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29856 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29856 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0433606  LogD (pH = 7.4) 1.0433606 
Log P 1.0433606  Molar Refractivity 56.9468 cm3
Polarizability 22.028181 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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