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MFCD13172266 molecular structure
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1-tert-butyl 3-ethyl piperazine-1,3-dicarboxylate

ChemBase ID: 280085
Molecular Formular: C12H22N2O4
Molecular Mass: 258.31408
Monoisotopic Mass: 258.15795719
SMILES and InChIs

SMILES:
C(=O)(N1CC(C(=O)OCC)NCC1)OC(C)(C)C
Canonical SMILES:
CCOC(=O)C1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O4/c1-5-17-10(15)9-8-14(7-6-13-9)11(16)18-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKey:
IQKOVLZJPVVLOZ-UHFFFAOYSA-N

Cite this record

CBID:280085 http://www.chembase.cn/molecule-280085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-ethyl piperazine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-ethyl piperazine-1,3-dicarboxylate
Synonyms
1-tert-butyl 3-ethyl piperazine-1,3-dicarboxylate
MDL Number
MFCD13172266
PubChem SID
180665616
PubChem CID
11402671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87152 external link Add to cart Please log in.
Data Source Data ID
PubChem 11402671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.73357165  LogD (pH = 7.4) 0.7468558 
Log P 0.7470278  Molar Refractivity 65.7915 cm3
Polarizability 26.354218 Å3 Polar Surface Area 67.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
55 - 57°C expand Show data source
Hydrophobicity(logP)
2.095 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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