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Ro 64-0802
CAS: 187227-45-8 | C14H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
187227-45-8
Molecular Formula:
C14H24N2O4
Molecular Mass:
284.36 g/mol
Names and Synonyms:
Ro 64-0802
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, [3R-(3α,4β,5α)]-
(3R,4R,5S)-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid
GS 4071
Ro 64-0802
Oseltamivir acid
Identifiers:
SMILES:
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1N=C(C)O
InChI:
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
Key Properties
Melting Point
185-187 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.36 g/mol | CAS Common Chemistry |
| 284.356 g/mol | RDKit | |
| 284.173607248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NENPYTRHICXVCS-YNEHKIRRSA-N | CAS Common Chemistry |
| Melting Point | 185-187 °C | CAS Common Chemistry |
| Name | Ro 64-0802 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.14 Ų | RDKit |
| LogP | 1.6472000000000002 | RDKit |
| Molar Refractivity | 77.08000000000004 | RDKit |
