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6317-35-7 molecular structure
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ethyl 3-(pyrrolidin-1-yl)propanoate

ChemBase ID: 34507
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
N1(CCC(=O)OCC)CCCC1
Canonical SMILES:
CCOC(=O)CCN1CCCC1
InChI:
InChI=1S/C9H17NO2/c1-2-12-9(11)5-8-10-6-3-4-7-10/h2-8H2,1H3
InChIKey:
MVPICKVDHDWCJQ-UHFFFAOYSA-N

Cite this record

CBID:34507 http://www.chembase.cn/molecule-34507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(pyrrolidin-1-yl)propanoate
IUPAC Traditional name
ethyl 3-(pyrrolidin-1-yl)propanoate
Synonyms
Ethyl 3-pyrrolidin-1-ylpropanoate
ethyl 3-(pyrrolidin-1-yl)propanoate
CAS Number
6317-35-7
MDL Number
MFCD00020861
PubChem SID
160997814
PubChem CID
80590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4190764  LogD (pH = 7.4) -0.8577241 
Log P 0.813665  Molar Refractivity 47.8308 cm3
Polarizability 18.871552 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.678 expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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