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236406-21-6 molecular structure
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tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate

ChemBase ID: 67943
Molecular Formular: C12H23NO3
Molecular Mass: 229.31592
Monoisotopic Mass: 229.1677936
SMILES and InChIs

SMILES:
N1(CCC(CC1)(C)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OCC1(C)CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-7-5-12(4,9-14)6-8-13/h14H,5-9H2,1-4H3
InChIKey:
YFYSPIRFZKBBAU-UHFFFAOYSA-N

Cite this record

CBID:67943 http://www.chembase.cn/molecule-67943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
Synonyms
1-Boc-4-(Hydroxymethyl)-4-methylpiperidine
CAS Number
236406-21-6
MDL Number
MFCD08062516
PubChem SID
162033676
PubChem CID
23282843

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.114176  H Acceptors
H Donor LogD (pH = 5.5) 1.2469758 
LogD (pH = 7.4) 1.2469758  Log P 1.2469758 
Molar Refractivity 62.6289 cm3 Polarizability 24.640623 Å3
Polar Surface Area 49.77 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
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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