Back to Search
Win 35428
CAS: 50370-56-4 | C16H20FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50370-56-4
Molecular Formula:
C16H20FNO2
Molecular Mass:
277.34 g/mol
Names and Synonyms:
Win 35428
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)-
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, [1R-(exo,exo)]-
Win 35428
(-)-Win 35,428
O 381
β-CFT
CFT
2β-Carbomethoxy-3β-(4′-fluorophenyl)tropane
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Identifiers:
SMILES:
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChI:
InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
Key Properties
Melting Point
90.5-91.5 °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 | 277.34 g/mol | CAS Common Chemistry |
| 277.33899999999994 g/mol | RDKit | |
| 277.1478071 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1C(C2=CC=C(F)C=C2)CC3N(C)C1CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUSLQENMLDRCTO-YJNKXOJESA-N | CAS Common Chemistry |
| Melting Point | 90.5-91.5 °C | CAS Common Chemistry |
| Name | Win 35428 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 2.5650000000000004 | RDKit |
| Molar Refractivity | 73.83700000000005 | RDKit |
