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938-54-5 molecular structure
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ethyl 1-ethylpyrrolidine-2-carboxylate

ChemBase ID: 58845
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
C1N(C(CC1)C(=O)OCC)CC
Canonical SMILES:
CCOC(=O)C1CCCN1CC
InChI:
InChI=1S/C9H17NO2/c1-3-10-7-5-6-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
InChIKey:
CUDOPASYFARLIF-UHFFFAOYSA-N

Cite this record

CBID:58845 http://www.chembase.cn/molecule-58845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-ethylpyrrolidine-2-carboxylate
IUPAC Traditional name
ethyl 1-ethylpyrrolidine-2-carboxylate
Synonyms
Ethyl 1-ethylprolinate
CAS Number
938-54-5
MDL Number
MFCD00191434
PubChem SID
162063608
PubChem CID
566743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 566743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8626499  LogD (pH = 7.4) 0.7815949 
Log P 1.1454165  Molar Refractivity 47.6253 cm3
Polarizability 18.871552 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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