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106412-35-5 molecular structure
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benzyl 2-oxopiperidine-1-carboxylate

ChemBase ID: 136682
Molecular Formular: C13H15NO3
Molecular Mass: 233.2631
Monoisotopic Mass: 233.10519335
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N1CCCCC1=O
Canonical SMILES:
O=C1CCCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H15NO3/c15-12-8-4-5-9-14(12)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKey:
LKGMGCSFOUSKCR-UHFFFAOYSA-N

Cite this record

CBID:136682 http://www.chembase.cn/molecule-136682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-oxopiperidine-1-carboxylate
IUPAC Traditional name
benzyl 2-oxopiperidine-1-carboxylate
Synonyms
1-N-(Benzyloxycarbonyl)-2-piperidone
1-Z-2-Piperidone
CAS Number
106412-35-5
MDL Number
MFCD09908205
PubChem SID
162230952
PubChem CID
11096497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
737534 external link Add to cart Please log in.
Data Source Data ID
PubChem 11096497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.197332  LogD (pH = 7.4) 2.197332 
Log P 2.197332  Molar Refractivity 62.661 cm3
Polarizability 24.470201 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.194 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.544 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C13H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737534 external link
包装
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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