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(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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ChemBase ID:
67304
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Molecular Formular:
C17H23NO5
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Molecular Mass:
321.36822
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Monoisotopic Mass:
321.15762284
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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
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Cite this record
CBID:67304 http://www.chembase.cn/molecule-67304.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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IUPAC Traditional name
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(4S,5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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Synonyms
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(4S,5R)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) Ester
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(4S,5R)-N-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid
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(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9533863
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.3794073
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LogD (pH = 7.4)
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-0.25150263
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Log P
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2.9336905
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Molar Refractivity
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83.5493 cm3
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Polarizability
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33.00196 Å3
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Polar Surface Area
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76.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent