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438631-77-7 molecular structure
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1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate

ChemBase ID: 68037
Molecular Formular: C11H20N2O4
Molecular Mass: 244.2875
Monoisotopic Mass: 244.14230713
SMILES and InChIs

SMILES:
N1(C[C@@H](NCC1)C(=O)OC)C(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1
InChIKey:
QUKAHFCVKNRRBU-MRVPVSSYSA-N

Cite this record

CBID:68037 http://www.chembase.cn/molecule-68037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
Synonyms
Methyl (R)-1-N-Boc-piperazine-3-carboxylate
CAS Number
438631-77-7
MDL Number
MFCD04115325
PubChem SID
162033769
PubChem CID
6558432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6558432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.37674984  LogD (pH = 7.4) 0.39004767 
Log P 0.39021987  Molar Refractivity 61.0429 cm3
Polarizability 24.525623 Å3 Polar Surface Area 67.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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