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76855-69-1 molecular structure
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(2S,3R)-3-[(1S)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate

ChemBase ID: 90067
Molecular Formular: C13H25NO4Si
Molecular Mass: 287.4274
Monoisotopic Mass: 287.15528482
SMILES and InChIs

SMILES:
[C@@H]1(OC(=O)C)NC(=O)[C@@H]1[C@@H](O[Si](C(C)(C)C)(C)C)C
Canonical SMILES:
CC(=O)O[C@@H]1NC(=O)[C@@H]1[C@@H](O[Si](C(C)(C)C)(C)C)C
InChI:
InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10-,12-/m0/s1
InChIKey:
GWHDKFODLYVMQG-PEXQALLHSA-N

Cite this record

CBID:90067 http://www.chembase.cn/molecule-90067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-[(1S)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
IUPAC Traditional name
(2S,3R)-3-[(1S)-1-[(tert-butyldimethylsilyl)oxy]ethyl]-4-oxoazetidin-2-yl acetate
Synonyms
(2R,3R)-3-[(R)-1-(tert-Butyldimethylsilyloxy)ethyl]-4-oxoazetidin-2-ylacetate
CAS Number
76855-69-1
MDL Number
MFCD00077636
PubChem SID
162076922
PubChem CID
13073897

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR5857 external link Add to cart Please log in.
Data Source Data ID
PubChem 13073897 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.6731825  H Acceptors
H Donor LogD (pH = 5.5) 1.6648973 
LogD (pH = 7.4) 1.6646852  Log P 1.6649 
Molar Refractivity 68.3004 cm3 Polarizability 29.597801 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
107-109°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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