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889952-83-4 molecular structure
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2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid

ChemBase ID: 68218
Molecular Formular: C10H17NO5
Molecular Mass: 231.24568
Monoisotopic Mass: 231.11067265
SMILES and InChIs

SMILES:
N1(CC(C1)OCC(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CC(C1)OCC(=O)O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-7(5-11)15-6-8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey:
ASFSRFQPUZSIQT-UHFFFAOYSA-N

Cite this record

CBID:68218 http://www.chembase.cn/molecule-68218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid
IUPAC Traditional name
{[1-(tert-butoxycarbonyl)azetidin-3-yl]oxy}acetic acid
Synonyms
2-({1-[(tert-butoxy)carbonyl]azetidin-3-yl}oxy)acetic acid
1-Boc-(3-carboxymethoxy)azetidine
CAS Number
889952-83-4
MDL Number
MFCD02179034
PubChem SID
162033950
PubChem CID
40429408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40429408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2491486  H Acceptors
H Donor LogD (pH = 5.5) -1.8214344 
LogD (pH = 7.4) -3.0268204  Log P 0.40956452 
Molar Refractivity 54.5178 cm3 Polarizability 21.685844 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95°C expand Show data source
Hydrophobicity(logP)
1.77 expand Show data source
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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