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886362-86-3 molecular structure
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(9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate

ChemBase ID: 800293
Molecular Formular: C21H20N2O2
Molecular Mass: 332.3957
Monoisotopic Mass: 332.15247789
SMILES and InChIs

SMILES:
C1CCN(CC1C#N)C(=O)OCC1c2ccccc2c2ccccc12
Canonical SMILES:
N#CC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H20N2O2/c22-12-15-6-5-11-23(13-15)21(24)25-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11,13-14H2
InChIKey:
HWYCMBISZMDDLP-UHFFFAOYSA-N

Cite this record

CBID:800293 http://www.chembase.cn/molecule-800293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate
IUPAC Traditional name
9H-fluoren-9-ylmethyl 3-cyanopiperidine-1-carboxylate
Synonyms
3-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester
CAS Number
886362-86-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15730 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15730 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.404562  H Acceptors
H Donor LogD (pH = 5.5) 3.5092125 
LogD (pH = 7.4) 3.5092125  Log P 3.5092125 
Molar Refractivity 96.1025 cm3 Polarizability 38.142666 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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