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956267-10-0 molecular structure
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ethyl 4-amino-5-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

ChemBase ID: 166043
Molecular Formular: C16H28N2O4
Molecular Mass: 312.40452
Monoisotopic Mass: 312.20490739
SMILES and InChIs

SMILES:
C1(C(CC(=CC1OC(CC)CC)C(=O)OCC)NC(=O)C)N
Canonical SMILES:
CCOC(=O)C1=CC(C(C(C1)NC(=O)C)N)OC(CC)CC
InChI:
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(15(14)17)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)
InChIKey:
SEYYJZMDDOOQNB-UHFFFAOYSA-N

Cite this record

CBID:166043 http://www.chembase.cn/molecule-166043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-amino-5-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
IUPAC Traditional name
ethyl 4-amino-5-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
Synonyms
(3R,4R,5S)-5-(Acetylamino)-4-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic Acid Ethyl Ester
4-N-Desacetyl-5-N-acetyl Oseltamivir
CAS Number
956267-10-0
PubChem SID
162260176
PubChem CID
71315524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288370 external link Add to cart
PubChem 71315524 external link
Data Source Data ID Price
TRC
D288370 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.785408  H Acceptors
H Donor LogD (pH = 5.5) -1.6624336 
LogD (pH = 7.4) -0.19167532  Log P 1.1625985 
Molar Refractivity 84.2034 cm3 Polarizability 33.440342 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288370 external link
An impurity of the antiviral drug Oseltamivir (O701000).

REFERENCES

REFERENCES

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  • • Albert, K. et al.: Pharmazie, 62, 678 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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