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958991-06-5 molecular structure
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methyl 6-oxopiperidine-3-carboxylate

ChemBase ID: 63519
Molecular Formular: C7H11NO3
Molecular Mass: 157.16714
Monoisotopic Mass: 157.07389322
SMILES and InChIs

SMILES:
COC(=O)C1CCC(=O)NC1
Canonical SMILES:
COC(=O)C1CCC(=O)NC1
InChI:
InChI=1S/C7H11NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h5H,2-4H2,1H3,(H,8,9)
InChIKey:
YORUFIOEZHJAEZ-UHFFFAOYSA-N

Cite this record

CBID:63519 http://www.chembase.cn/molecule-63519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-oxopiperidine-3-carboxylate
IUPAC Traditional name
methyl 6-oxopiperidine-3-carboxylate
Synonyms
Methyl 6-oxopiperidine-3-carboxylate
CAS Number
958991-06-5
MDL Number
MFCD17016096
PubChem SID
162029258
PubChem CID
568114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 568114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.267009  H Acceptors
H Donor LogD (pH = 5.5) -0.6104946 
LogD (pH = 7.4) -0.6104947  Log P -0.6104946 
Molar Refractivity 37.7139 cm3 Polarizability 14.95568 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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