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(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-Hydroxy-1-Oxopentyl]-4-Phenyl-2-Oxazolidinone
CAS: 189028-95-3 | C20H20FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189028-95-3
Molecular Formula:
C20H20FNO4
Molecular Mass:
357.38 g/mol
Names and Synonyms:
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-Hydroxy-1-Oxopentyl]-4-Phenyl-2-Oxazolidinone
2-Oxazolidinone, 3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, (4S)-
2-Oxazolidinone, 3-[5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-, [S-(R*,R*)]-
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone
(4S)-4-Phenyl-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one
3-[(5S)-(4-Fluorophenyl)-5-hydroxypentanoyl]-(4S)-phenyl-1,3-oxazolidin-2-one
Identifiers:
SMILES:
O=C(CCC[C@H](O)c1ccc(F)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChI:
InChI=1S/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.38 g/mol | CAS Common Chemistry |
| 357.3810000000001 g/mol | RDKit | |
| 357.13763634 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(C=2C=CC=CC2)N1C(=O)CCCC(O)C3=CC=C(F)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AVAZNWOHQJYCEL-MSOLQXFVSA-N | CAS Common Chemistry |
| Name | (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 3.749500000000003 | RDKit |
| Molar Refractivity | 92.58780000000003 | RDKit |
