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53074-96-7 molecular structure
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ethyl 2-oxo-2-(piperidin-1-yl)acetate

ChemBase ID: 2158
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C1CCCCN1C(=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=O)N1CCCCC1
InChI:
InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
InChIKey:
ASBDXHCMVYVJQQ-UHFFFAOYSA-N

Cite this record

CBID:2158 http://www.chembase.cn/molecule-2158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo-2-(piperidin-1-yl)acetate
IUPAC Traditional name
ethyl 1-piperidineoxoacetate
Synonyms
Ethyl Oxo(Piperidin-1-Yl)Acetate
CAS Number
53074-96-7
PubChem SID
46506075
160965612
PubChem CID
104406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.9630594  LogD (pH = 7.4) 0.9630594 
Log P 0.9630594  Molar Refractivity 47.7139 cm3
Polarizability 18.603695 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.01  LOG S -0.78 
Solubility (Water) 3.10e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02419 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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