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MFCD13562969 molecular structure
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2-[4-methyl-3-oxo-1-(propan-2-yl)piperazin-2-yl]acetic acid

ChemBase ID: 50386
Molecular Formular: C10H18N2O3
Molecular Mass: 214.26152
Monoisotopic Mass: 214.13174245
SMILES and InChIs

SMILES:
C1(N(CCN(C1=O)C)C(C)C)CC(=O)O
Canonical SMILES:
OC(=O)CC1N(CCN(C1=O)C)C(C)C
InChI:
InChI=1S/C10H18N2O3/c1-7(2)12-5-4-11(3)10(15)8(12)6-9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)
InChIKey:
VNAZABPWHOPGNB-UHFFFAOYSA-N

Cite this record

CBID:50386 http://www.chembase.cn/molecule-50386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-methyl-3-oxo-1-(propan-2-yl)piperazin-2-yl]acetic acid
IUPAC Traditional name
(1-isopropyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
Synonyms
2-(1-Isopropyl-4-methyl-3-oxo-2-piperazinyl)-acetic acid
MDL Number
MFCD13562969
PubChem SID
162055149
PubChem CID
53408613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053896 external link Add to cart Please log in.
Data Source Data ID
PubChem 53408613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6658647  H Acceptors
H Donor LogD (pH = 5.5) -2.8032591 
LogD (pH = 7.4) -2.964773  Log P -2.8055067 
Molar Refractivity 55.416 cm3 Polarizability 21.71929 Å3
Polar Surface Area 60.85 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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