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672310-10-0 molecular structure
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(9H-fluoren-9-yl)methyl 2-cyanopiperidine-1-carboxylate

ChemBase ID: 800316
Molecular Formular: C21H20N2O2
Molecular Mass: 332.3957
Monoisotopic Mass: 332.15247789
SMILES and InChIs

SMILES:
C1CCN(C(C1)C#N)C(=O)OCC1c2ccccc2c2ccccc12
Canonical SMILES:
N#CC1CCCCN1C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H20N2O2/c22-13-15-7-5-6-12-23(15)21(24)25-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,15,20H,5-7,12,14H2
InChIKey:
YAXKYRCLGPDXMX-UHFFFAOYSA-N

Cite this record

CBID:800316 http://www.chembase.cn/molecule-800316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9H-fluoren-9-yl)methyl 2-cyanopiperidine-1-carboxylate
IUPAC Traditional name
9H-fluoren-9-ylmethyl 2-cyanopiperidine-1-carboxylate
Synonyms
2-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester
CAS Number
672310-10-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15767 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15767 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.404558  H Acceptors
H Donor LogD (pH = 5.5) 3.8205001 
LogD (pH = 7.4) 3.8205001  Log P 3.8205001 
Molar Refractivity 95.8465 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
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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