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132945-76-7 molecular structure
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tert-butyl (3R)-3-cyanopyrrolidine-1-carboxylate

ChemBase ID: 811300
Molecular Formular: C10H16N2O2
Molecular Mass: 196.24624
Monoisotopic Mass: 196.12117776
SMILES and InChIs

SMILES:
N1(C[C@@H](CC1)C#N)C(=O)OC(C)(C)C
Canonical SMILES:
N#C[C@@H]1CCN(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/t8-/m0/s1
InChIKey:
VDDMCMFPUSCJNA-QMMMGPOBSA-N

Cite this record

CBID:811300 http://www.chembase.cn/molecule-811300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-cyanopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-cyanopyrrolidine-1-carboxylate
Synonyms
(R)-1-BOC-3-CYANOPYRROLIDINE
CAS Number
132945-76-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30489 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30489 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) 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

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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