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5747-92-2 molecular structure
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ethyl 1-benzylpyrrolidine-3-carboxylate

ChemBase ID: 15473
Molecular Formular: C14H19NO2
Molecular Mass: 233.30616
Monoisotopic Mass: 233.14157885
SMILES and InChIs

SMILES:
C1C(CN(C1)Cc1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C14H19NO2/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKey:
CYPXEPWPTXKUPL-UHFFFAOYSA-N

Cite this record

CBID:15473 http://www.chembase.cn/molecule-15473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-benzylpyrrolidine-3-carboxylate
IUPAC Traditional name
ethyl 1-benzylpyrrolidine-3-carboxylate
Synonyms
Ethyl 1-benzyl-pyrrolidine-3-carboxylate
Ethyl 1-benzyl-pyrrolidine-3-carboxylate
ethyl 1-benzylpyrrolidine-3-carboxylate
CAS Number
5747-92-2
MDL Number
MFCD04039852
PubChem SID
160978780
PubChem CID
11622765

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8999611  LogD (pH = 7.4) 0.76713836 
Log P 2.2017941  Molar Refractivity 67.7453 cm3
Polarizability 26.621668 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)
2.787 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H19NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000011 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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