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278788-66-2 molecular structure
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tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate

ChemBase ID: 64688
Molecular Formular: C10H20N2O3
Molecular Mass: 216.2774
Monoisotopic Mass: 216.14739251
SMILES and InChIs

SMILES:
C(=O)(N1C[C@@H](NCC1)CO)OC(C)(C)C
Canonical SMILES:
OC[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m1/s1
InChIKey:
NSILYQWHARROMG-MRVPVSSYSA-N

Cite this record

CBID:64688 http://www.chembase.cn/molecule-64688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
Synonyms
(R)-1-Boc-3-(Hydroxymethyl)piperazine
CAS Number
278788-66-2
MDL Number
MFCD05863888
PubChem SID
162030427
PubChem CID
24820286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24820286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.078465  H Acceptors
H Donor LogD (pH = 5.5) -1.8545258 
LogD (pH = 7.4) -0.32372928  Log P -0.075948715 
Molar Refractivity 56.4064 cm3 Polarizability 22.50289 Å3
Polar Surface Area 61.8 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
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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