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140695-85-8 molecular structure
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tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate

ChemBase ID: 68117
Molecular Formular: C11H21NO3
Molecular Mass: 215.28934
Monoisotopic Mass: 215.15214354
SMILES and InChIs

SMILES:
N1(C[C@@H](CCC1)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OC[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKey:
OJCLHERKFHHUTB-SECBINFHSA-N

Cite this record

CBID:68117 http://www.chembase.cn/molecule-68117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
Synonyms
(R)-1-Boc-3-(Hydroxymethyl)piperidine
tert-Butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
(3R)-1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)piperidine
(3R)-3-(Hydroxymethyl)piperidine, N-BOC protected
N-Boc-3-Piperidinemethanol
(R)-N-Boc-3-Piperidinemethanol
(R)-(-)-1-Boc-3-(hydroxymethyl)piperidine
(R)-(-)-1-Boc-3-(羟甲基)哌啶
CAS Number
140695-85-8
116574-71-1
MDL Number
MFCD03094733
MFCD02683202
PubChem SID
162033849
PubChem CID
1514447

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.43051  H Acceptors
H Donor LogD (pH = 5.5) 0.91053164 
LogD (pH = 7.4) 0.91053164  Log P 0.91053164 
Molar Refractivity 58.132 cm3 Polarizability 22.806097 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-94°C expand Show data source
91-94°C expand Show data source
Optical Rotation
-20 (c=2 in methanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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