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90473-01-1 molecular structure
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ethyl 2-{[(1R,2R,3Z,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}acetate

ChemBase ID: 168608
Molecular Formular: C14H23NO3
Molecular Mass: 253.33732
Monoisotopic Mass: 253.1677936
SMILES and InChIs

SMILES:
C1([C@@H]2C/C(=N/CC(=O)OCC)/[C@@]([C@H]1C2)(O)C)(C)C
Canonical SMILES:
CCOC(=O)C/N=C\1/C[C@@H]2C[C@H]([C@@]1(C)O)C2(C)C
InChI:
InChI=1S/C14H23NO3/c1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h9-10,17H,5-8H2,1-4H3/b15-11-/t9-,10-,14-/m1/s1
InChIKey:
XVHYGWSRXODAMH-NDBYFYCHSA-N

Cite this record

CBID:168608 http://www.chembase.cn/molecule-168608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{[(1R,2R,3Z,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}acetate
IUPAC Traditional name
ethyl 2-{[(1R,2R,3Z,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}acetate
Synonyms
N-[(1R,2R,5R)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-ylidene]-glycine Ethyl Ester
[1R-(1α,2α,5α)]-N-(2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-ylidene)-glycine Ethyl Ester
(+)-(1R,2R,5R)--Ethyl [(2-Hydroxypinan-3-ylene)amino]acetate
CAS Number
90473-01-1
PubChem SID
162262740
PubChem CID
11021409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E919165 external link Add to cart
PubChem 11021409 external link
Data Source Data ID Price
TRC
E919165 external link Add to cart Please log in.
Data Source Data ID
PubChem 11021409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.672286  H Acceptors
H Donor LogD (pH = 5.5) 1.5954366 
LogD (pH = 7.4) 1.5976522  Log P 1.5976807 
Molar Refractivity 68.6497 cm3 Polarizability 27.18346 Å3
Polar Surface Area 58.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Clear Liquid expand Show data source
Storage Condition
Hygroscopic, -86°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E919165 external link
(+)-(1R,2R,5R)-2-Hydroxy-3-pinanone (H952000) derivative. Intermediate in the synthesis of D-erythro-Sphingosine (S681000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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