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Oseltamivir acid methyl ester

CAT: 0926-FO26595-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FO26595-01Size:5 mg
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CAS Number
208720-71-2
Synonyms
(3R,4R,5S) -4- (Acetylamino) -5-amino-3- (1-ethylpropoxy) -1-cyclohexene-1-carboxylic acid methyl ester; Methyl (3R,4R,5S) -4- (acetylamino) -5-amino-3- (1-ethylpropoxy) -1-cyclohexene-1-carboxyate
Smiles
CCC (CC) O[C@@H]1C=C (C[C@@H] ([C@H]1NC (=O) C) N) C (=O) OC
Molecular Formula
C15H26N2O4
Molecular Weight
298.38 g/mol
Controlled
No

Chemical Information

Oseltamivir Acid Methyl Ester
CAS Number208720-71-2
PubChem CID11808666
IUPAC Namemethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
Molecular FormulaC15H26N2O4
Molecular Weight298.38
XLogP0.7
Topological Polar Surface Area90.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge0
Complexity404
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OC
InChI
InChI=1S/C15H26N2O4/c1-5-11(6-2)21-13-8-10(15(19)20-4)7-12(16)14(13)17-9(3)18/h8,11-14H,5-7,16H2,1-4H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKey
HQFJHRGEFIDLDI-BFHYXJOUSA-N
Chemical Structure
2D Structure
2D structure of Oseltamivir Acid Methyl Ester
CAS: 208720-71-2
CID: 11808666
Formula: C15H26N2O4
MW: 298.38
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight298.38
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass298.18925731
Monoisotopic Mass298.18925731
Topological Polar Surface Area90.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes