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Molecule
(4S)-3-(1-Oxopropyl)-4-Phenyl-2-Oxazolidinone
CAS: 184363-66-4 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 184363-66-4
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
184363-66-4
SMILES
CCC(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChI Key
TYZVFKRBBHHHSX-SNVBAGLBSA-N
InChI
InChI=1S/C12H13NO3/c1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m1/s1
Names and Synonyms
- (4S)-3-(1-Oxopropyl)-4-Phenyl-2-Oxazolidinone Common Name
- 2-Oxazolidinone, 3-(1-oxopropyl)-4-phenyl-, (4S)- Synonym
- 2-Oxazolidinone, 3-(1-oxopropyl)-4-phenyl-, (S)- Synonym
- (4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone Synonym
- (S)-4-Phenyl-3-propionyloxazolidin-2-one Synonym
- (4S)-4-Phenyl-3-propionyloxazolidin-2-one Synonym
- (4S)-4-Phenyl-3-propanoyl-1,3-oxazolidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(C=2C=CC=CC2)N1C(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-2-11(14)13-10(8-16-12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYZVFKRBBHHHSX-SNVBAGLBSA-N | CAS Common Chemistry |
| Name | (4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 2.1165000000000003 | RDKit |
| 2.1165 | RDKit | |
| Molar Refractivity | 57.668000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 219.24 g/mol. Edit any field — others recompute live.
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