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885069-22-7 molecular structure
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benzyl 3-cyanopiperidine-1-carboxylate

ChemBase ID: 800290
Molecular Formular: C14H16N2O2
Molecular Mass: 244.28904
Monoisotopic Mass: 244.12117776
SMILES and InChIs

SMILES:
C1CCN(CC1C#N)C(=O)OCc1ccccc1
Canonical SMILES:
N#CC1CCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H16N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2
InChIKey:
GTUBNUQWSDFBEE-UHFFFAOYSA-N

Cite this record

CBID:800290 http://www.chembase.cn/molecule-800290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-cyanopiperidine-1-carboxylate
IUPAC Traditional name
benzyl 3-cyanopiperidine-1-carboxylate
Synonyms
3-Cyano-piperidine-1-carboxylic acid benzyl ester
CAS Number
885069-22-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15721 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15721 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) 2.047795  LogD (pH = 7.4) 2.047795 
Log P 2.047795  Molar Refractivity 67.7027 cm3
Polarizability 26.074074 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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