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MFCD08689435 molecular structure
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methyl 2-(4-benzyl-3-oxopiperazin-2-yl)acetate

ChemBase ID: 50383
Molecular Formular: C14H18N2O3
Molecular Mass: 262.30432
Monoisotopic Mass: 262.13174245
SMILES and InChIs

SMILES:
N1(C(=O)C(CC(=O)OC)NCC1)Cc1ccccc1
Canonical SMILES:
COC(=O)CC1NCCN(C1=O)Cc1ccccc1
InChI:
InChI=1S/C14H18N2O3/c1-19-13(17)9-12-14(18)16(8-7-15-12)10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKey:
QJBKZTCGIAFDAK-UHFFFAOYSA-N

Cite this record

CBID:50383 http://www.chembase.cn/molecule-50383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-benzyl-3-oxopiperazin-2-yl)acetate
IUPAC Traditional name
methyl 2-(4-benzyl-3-oxopiperazin-2-yl)acetate
Synonyms
Methyl 2-(4-benzyl-3-oxo-2-piperazinyl)acetate
MDL Number
MFCD08689435
PubChem SID
162055146
PubChem CID
53410590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053893 external link Add to cart Please log in.
Data Source Data ID
PubChem 53410590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.95717  H Acceptors
H Donor LogD (pH = 5.5) -0.16722687 
LogD (pH = 7.4) 0.5287216  Log P 0.55130893 
Molar Refractivity 70.3356 cm3 Polarizability 27.837986 Å3
Polar Surface Area 58.64 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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