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Molecule
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
Identifiers
CAS Registry Number
50370-56-4
SMILES
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChI Key
QUSLQENMLDRCTO-YJNKXOJESA-N
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
Names and Synonyms
- Win 35428 Synonym
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)- Synonym
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-fluorophenyl)-8-methyl-, methyl ester, [1R-(exo,exo)]- Synonym
- Win 35428 Synonym
- (-)-Win 35,428 Synonym
- O 381 Synonym
- β-CFT Synonym
- CFT Synonym
- 2β-Carbomethoxy-3β-(4′-fluorophenyl)tropane Synonym
- Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.34 g/mol | CAS Common Chemistry |
| 277.33899999999994 g/mol | RDKit | |
| 277.339 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 2.5650000000000004 | RDKit |
| 2.565 | RDKit | |
| Molar Refractivity | 73.83700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 277.1478071 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 277.34 g/mol. Edit any field — others recompute live.
