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142774-43-4 molecular structure
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ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate

ChemBase ID: 82523
Molecular Formular: C12H13NO5
Molecular Mass: 251.23532
Monoisotopic Mass: 251.07937252
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)C(C1)C(=O)OCC)Cc1ccco1
Canonical SMILES:
CCOC(=O)C1CN(C(=O)C1=O)Cc1ccco1
InChI:
InChI=1S/C12H13NO5/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,9H,2,6-7H2,1H3
InChIKey:
YGYRGGBYAUAMKP-UHFFFAOYSA-N

Cite this record

CBID:82523 http://www.chembase.cn/molecule-82523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
IUPAC Traditional name
ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
Synonyms
ethyl 1-(2-furylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
CAS Number
142774-43-4
MDL Number
MFCD00085072
PubChem SID
162069642
PubChem CID
2778688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5007052  H Acceptors
H Donor LogD (pH = 5.5) 0.36948523 
LogD (pH = 7.4) -1.0255275  Log P 0.6667259 
Molar Refractivity 60.5585 cm3 Polarizability 23.386684 Å3
Polar Surface Area 76.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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