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76003-30-0 molecular structure
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benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate

ChemBase ID: 797945
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
[C@@H]1(C(=O)NCCN1C(=O)OCc1ccccc1)C
Canonical SMILES:
C[C@H]1C(=O)NCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H16N2O3/c1-10-12(16)14-7-8-15(10)13(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)/t10-/m0/s1
InChIKey:
QGOPZRYPDFSHOY-JTQLQIEISA-N

Cite this record

CBID:797945 http://www.chembase.cn/molecule-797945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
IUPAC Traditional name
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
Synonyms
(S)-benzyl 2-methyl-3-oxopiperazine-1-carboxylate
CAS Number
76003-30-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10102 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10102 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.009184  H Acceptors
H Donor LogD (pH = 5.5) 1.0527841 
LogD (pH = 7.4) 1.052784  Log P 1.0527841 
Molar Refractivity 65.8239 cm3 Polarizability 25.619062 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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