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129740-14-3 molecular structure
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tert-butyl (2S)-azetidine-2-carboxylate

ChemBase ID: 160972
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1[C@@H](CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C([C@@H]1CCN1)OC(C)(C)C
InChI:
InChI=1S/C8H15NO2/c1-8(2,3)11-7(10)6-4-5-9-6/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChIKey:
KHNFEQCEQIAFES-LURJTMIESA-N

Cite this record

CBID:160972 http://www.chembase.cn/molecule-160972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-azetidine-2-carboxylate
IUPAC Traditional name
tert-butyl (2S)-azetidine-2-carboxylate
Synonyms
(2S)-2-Azetidinecarboxylic Acid 1,1-Dimethylethyl Ester
L-Azetidine-2-carboxylic Acid t-Butyl Ester
CAS Number
129740-14-3
PubChem SID
162255107
PubChem CID
10888167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A812560 external link Add to cart
PubChem 10888167 external link
Data Source Data ID Price
TRC
A812560 external link Add to cart Please log in.
Data Source Data ID
PubChem 10888167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6972391  LogD (pH = 7.4) 0.4950548 
Log P 0.5853496  Molar Refractivity 41.9944 cm3
Polarizability 17.03371 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A812560 external link
A protected four-membered ring analog of L-Proline. A useful intermediate in the synthesis of polypeptides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barber, M., et al.: Int. J. Pept. Protein Res., 14(3)
  • • 247 (3)
  • • Tsai., F.H., et al.: Biopolymers, 30(11-12), 1039 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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