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143527-70-2 molecular structure
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(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid

ChemBase ID: 67304
Molecular Formular: C17H23NO5
Molecular Mass: 321.36822
Monoisotopic Mass: 321.15762284
SMILES and InChIs

SMILES:
O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C)(C)C
Canonical SMILES:
O=C(N1[C@@H](c2ccccc2)[C@@H](OC1(C)C)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
InChIKey:
VAHXMEZCPGHDBJ-QWHCGFSZSA-N

Cite this record

CBID:67304 http://www.chembase.cn/molecule-67304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
IUPAC Traditional name
(4S,5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
Synonyms
(4S,5R)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) Ester
(4S,5R)-N-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid
CAS Number
143527-70-2
MDL Number
MFCD09263630
PubChem SID
162033040
PubChem CID
10969286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10969286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9533863  H Acceptors
H Donor LogD (pH = 5.5) 1.3794073 
LogD (pH = 7.4) -0.25150263  Log P 2.9336905 
Molar Refractivity 83.5493 cm3 Polarizability 33.00196 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
113-114°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B648468 external link
Docetaxel or Paclitaxel intermediate

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nakayama, K., et al.: Bioorg. Med. Chem. Lett., 8, 427 (1998)
  • • Datta, A., et al.: J. Med. Chem., 37, 4258 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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