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Molecule
Oseltamivir
CAS: 196618-13-0 · C16H28N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 196618-13-0
- Molecular Formula
- C16H28N2O4
- Molecular Mass
- 312.41 g/mol
Identifiers
CAS Registry Number
196618-13-0
SMILES
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)O)[C@@H](N)C1
InChI Key
VSZGPKBBMSAYNT-RRFJBIMHSA-N
InChI
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
Names and Synonyms
- Oseltamivir Common Name
- 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)- Synonym
- 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, [3R-(3α,4β,5α)]- Synonym
- GS 4104 Synonym
- Oseltamivir Synonym
- Tamvir Synonym
- Tamiflu-Free Synonym
- GOP-A-Flu Synonym
- (-)-Oseltamivir Synonym
- Enfluvir Synonym
- Ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate Synonym
- ZINC 039295508 Synonym
- Ebilfumin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.41 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | Oseltamivir | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.14 Ų | RDKit |
| LogP | 2.1257 | RDKit |
| Molar Refractivity | 86.07720000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 312.204907376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 312.41 g/mol. Edit any field — others recompute live.
