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1255574-37-8 molecular structure
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tert-butyl 1,1,3-trioxo-hexahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate

ChemBase ID: 290357
Molecular Formular: C10H17N3O5S
Molecular Mass: 291.32408
Monoisotopic Mass: 291.08889166
SMILES and InChIs

SMILES:
O=C(N1CC2C(=O)NS(=O)(=O)N2CC1)OC(C)(C)C
Canonical SMILES:
O=C1NS(=O)(=O)N2C1CN(CC2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17N3O5S/c1-10(2,3)18-9(15)12-4-5-13-7(6-12)8(14)11-19(13,16)17/h7H,4-6H2,1-3H3,(H,11,14)
InChIKey:
IQYUMMQGKQJXIB-UHFFFAOYSA-N

Cite this record

CBID:290357 http://www.chembase.cn/molecule-290357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,1,3-trioxo-hexahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate
IUPAC Traditional name
tert-butyl 1,1,3-trioxo-tetrahydro-2H-1λ6,2,5,8-[1λ6,2,5]thiadiazolo[2,3-a]piperazine-5-carboxylate
Synonyms
tert-Butyl 3-oxotetrahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazine-5(3H)-carboxylate 1,1-dioxide
CAS Number
1255574-37-8
PubChem SID
180675888
PubChem CID
53217047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229319 Please log in.
Data Source Data ID
PubChem 53217047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8425758  H Acceptors
H Donor LogD (pH = 5.5) -1.7705576 
LogD (pH = 7.4) -1.8368049  Log P -0.89479345 
Molar Refractivity 65.1376 cm3 Polarizability 26.365185 Å3
Polar Surface Area 96.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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