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131233-89-1 molecular structure
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methyl (2S,4S)-2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate

ChemBase ID: 163431
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
C1[C@H](N([C@@H](O1)C(C)(C)C)C=O)C(=O)OC
Canonical SMILES:
O=CN1[C@@H](CO[C@H]1C(C)(C)C)C(=O)OC
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)9-11(6-12)7(5-15-9)8(13)14-4/h6-7,9H,5H2,1-4H3/t7-,9-/m0/s1
InChIKey:
CUOGQSHIYFHDEM-CBAPKCEASA-N

Cite this record

CBID:163431 http://www.chembase.cn/molecule-163431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4S)-2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
IUPAC Traditional name
methyl (2S,4S)-2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
Synonyms
(2S,-cis)-2-(1,1-Diomethylethyl)-3-formyl-4-oxazolidinecarboxylic Acid Methyl Ester
(2S,4R)-2-(tert-Butyl)-3-formyl-4-oxazolidinecarboxylic Acid Methyl Ester
CAS Number
131233-89-1
PubChem SID
162257566
PubChem CID
40618667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691810 external link Add to cart
PubChem 40618667 external link
Data Source Data ID Price
TRC
B691810 external link Add to cart Please log in.
Data Source Data ID
PubChem 40618667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9338803  LogD (pH = 7.4) 0.9338804 
Log P 0.9338804  Molar Refractivity 52.3222 cm3
Polarizability 21.170666 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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