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72776-05-7 molecular structure
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benzyl (2S)-4-oxoazetidine-2-carboxylate

ChemBase ID: 150030
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)[C@@H]1CC(=O)N1
Canonical SMILES:
O=C([C@@H]1CC(=O)N1)OCc1ccccc1
InChI:
InChI=1S/C11H11NO3/c13-10-6-9(12-10)11(14)15-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey:
WGLLBHSIXLWVFU-VIFPVBQESA-N

Cite this record

CBID:150030 http://www.chembase.cn/molecule-150030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S)-4-oxoazetidine-2-carboxylate
IUPAC Traditional name
benzyl (2S)-4-oxoazetidine-2-carboxylate
Synonyms
Benzyl (S)-(-)-4-oxo-2-azetidinecarboxylate
(S)-4-氧代-2-氮杂环丁烷羧酸苄酯
CAS Number
72776-05-7
MDL Number
MFCD00798164
PubChem SID
24870544
162244192
PubChem CID
717310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
468975 external link Add to cart Please log in.
Data Source Data ID
PubChem 717310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.929173  H Acceptors
H Donor LogD (pH = 5.5) 0.69203484 
LogD (pH = 7.4) 0.6919225  Log P 0.6920363 
Molar Refractivity 52.7145 cm3 Polarizability 20.800291 Å3
Polar Surface Area 55.4 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-140 °C(lit.) expand Show data source
Optical Rotation
[α]21/D -44°, c = 3.3 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468975 external link
Application
Important building block for the synthesis of NMDA receptor antagonists,1 3-alkyl-L-aspartic acids,2 and orally active β-lactam inhibitors.3
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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