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114214-69-6 molecular structure
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tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChemBase ID: 15475
Molecular Formular: C10H19NO3
Molecular Mass: 201.26276
Monoisotopic Mass: 201.13649347
SMILES and InChIs

SMILES:
C1C(CN(C1)C(=O)OC(C)(C)C)CO
Canonical SMILES:
OCC1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3
InChIKey:
HKIGXXRMJFUUKV-UHFFFAOYSA-N

Cite this record

CBID:15475 http://www.chembase.cn/molecule-15475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
Synonyms
3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
1-Boc-3-(Hydroxymethyl)pyrrolidine
tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
1-Boc-3-hydroxymethylpyrrolidine
(±)-1-Boc-3-pyrrolidinemethanol
N-Boc-DL-beta-prolinol
CAS Number
114214-69-6
MDL Number
MFCD02179040
PubChem SID
160978782
PubChem CID
5237175

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.428293  H Acceptors
H Donor LogD (pH = 5.5) 0.46596298 
LogD (pH = 7.4) 0.46596298  Log P 0.46596298 
Molar Refractivity 53.531 cm3 Polarizability 20.97339 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)
Boiling Point
285-291°C expand Show data source
Density
1.089 expand Show data source
Hydrophobicity(logP)
0.841 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 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-P501 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H19NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000016 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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