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87341-53-5 molecular structure
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1-benzyl-5-oxopyrrolidine-2-carboxamide

ChemBase ID: 54982
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
N1(C(CCC1=O)C(=O)N)Cc1ccccc1
Canonical SMILES:
NC(=O)C1CCC(=O)N1Cc1ccccc1
InChI:
InChI=1S/C12H14N2O2/c13-12(16)10-6-7-11(15)14(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,16)
InChIKey:
AUMWGCKMYAACDZ-UHFFFAOYSA-N

Cite this record

CBID:54982 http://www.chembase.cn/molecule-54982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-oxopyrrolidine-2-carboxamide
IUPAC Traditional name
1-benzyl-5-oxopyrrolidine-2-carboxamide
Synonyms
1-Benzyl-5-oxopyrrolidine-2-carboxamide
CAS Number
87341-53-5
MDL Number
MFCD19442214
PubChem SID
162059745
PubChem CID
54759038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
060054 external link Add to cart Please log in.
Data Source Data ID
PubChem 54759038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.986813  H Acceptors
H Donor LogD (pH = 5.5) 0.25153685 
LogD (pH = 7.4) 0.25153688  Log P 0.25153688 
Molar Refractivity 59.4193 cm3 Polarizability 23.069351 Å3
Polar Surface Area 63.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
94% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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