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

ChemBase ID: 799819
Molecular Formular: C10H20N2O3
Molecular Mass: 216.2774
Monoisotopic Mass: 216.14739251
SMILES and InChIs

SMILES:
C1[C@@H](NCCN1C(=O)OC(C)(C)C)CO
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:799819 http://www.chembase.cn/molecule-799819.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)-tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate
(R)-3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl ester
CAS Number
278788-66-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

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

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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