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1246814-58-3 molecular structure
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benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate

ChemBase ID: 161844
Molecular Formular: C18H18N2O4
Molecular Mass: 326.34652
Monoisotopic Mass: 326.12665707
SMILES and InChIs

SMILES:
C1(=O)C(CN1OCc1ccccc1)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(NC1CN(C1=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C18H18N2O4/c21-17-16(11-20(17)24-13-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)
InChIKey:
BOQJARCVFUIRKV-UHFFFAOYSA-N

Cite this record

CBID:161844 http://www.chembase.cn/molecule-161844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate
IUPAC Traditional name
benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate
Synonyms
[(3R,S)-2-Oxo-1-(phenylmethoxy)-3-azetidinyl]carbamic Acid Phenylmethyl Ester
(R,S)-[1-(Benzyloxy)-2-oxo-3-azetidinyl]carbamic Acid Benzyl Ester
CAS Number
1246814-58-3
PubChem SID
162255979
PubChem CID
53411657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287505 external link Add to cart
PubChem 53411657 external link
Data Source Data ID Price
TRC
B287505 external link Add to cart Please log in.
Data Source Data ID
PubChem 53411657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.784049  H Acceptors
H Donor LogD (pH = 5.5) 2.5715523 
LogD (pH = 7.4) 2.5715504  Log P 2.5715523 
Molar Refractivity 87.0381 cm3 Polarizability 34.05037 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B287505 external link
Intermediate for synthesis of D,L-Alanosine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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