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620601-77-6 molecular structure
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benzyl (2R)-2-cyanopyrrolidine-1-carboxylate

ChemBase ID: 800285
Molecular Formular: C13H14N2O2
Molecular Mass: 230.26246
Monoisotopic Mass: 230.1055277
SMILES and InChIs

SMILES:
N1([C@H](CCC1)C#N)C(=O)OCc1ccccc1
Canonical SMILES:
N#C[C@H]1CCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H14N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-8,10H2/t12-/m1/s1
InChIKey:
AUVGQGIWVNDVSL-GFCCVEGCSA-N

Cite this record

CBID:800285 http://www.chembase.cn/molecule-800285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R)-2-cyanopyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl (2R)-2-cyanopyrrolidine-1-carboxylate
Synonyms
(R)-2-Cyano-pyrrolidine-1-carboxylic acid benzyl ester
CAS Number
620601-77-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15711 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.914514  LogD (pH = 7.4) 1.914514 
Log P 1.914514  Molar Refractivity 62.8457 cm3
Polarizability 24.236118 Å3 Polar Surface Area 53.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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