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162104862 molecular structure
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1-benzyl 2-ethyl 4-oxopyrrolidine-1,2-dicarboxylate

ChemBase ID: 90702
Molecular Formular: C15H17NO5
Molecular Mass: 291.29918
Monoisotopic Mass: 291.11067265
SMILES and InChIs

SMILES:
N1(CC(=O)CC1C(=O)OCC)C(=O)OCc1ccccc1
Canonical SMILES:
CCOC(=O)C1CC(=O)CN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C15H17NO5/c1-2-20-14(18)13-8-12(17)9-16(13)15(19)21-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKey:
UIOORSWZRBWXCD-UHFFFAOYSA-N

Cite this record

CBID:90702 http://www.chembase.cn/molecule-90702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 2-ethyl 4-oxopyrrolidine-1,2-dicarboxylate
IUPAC Traditional name
1-benzyl 2-ethyl 4-oxopyrrolidine-1,2-dicarboxylate
Synonyms
1-[(Benzyloxy)carbonyl]-2-(ethoxycarbonyl)-4-oxopyrrolidine
4-Oxoproline ethyl ester, N-CBZ protected
1-Benzyl 2-ethyl 4-oxopyrrolidine-1,2-dicarboxylate
PubChem SID
162104862
PubChem CID
14540985

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 14540985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.28176  H Acceptors
H Donor LogD (pH = 5.5) 1.6994202 
LogD (pH = 7.4) 1.6994202  Log P 1.6994202 
Molar Refractivity 73.6191 cm3 Polarizability 28.97257 Å3
Polar Surface Area 72.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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