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Molecule
Lacosamide
CAS: 175481-36-4 · C13H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175481-36-4
- Molecular Formula
- C13H18N2O3
- Molecular Mass
- 250.30 g/mol
Identifiers
CAS Registry Number
175481-36-4
SMILES
COC[C@@H](N=C(C)O)C(O)=NCc1ccccc1
InChI Key
VPPJLAIAVCUEMN-GFCCVEGCSA-N
InChI
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
Names and Synonyms
- Lacosamide Synonym
- Propanamide, 2-(acetylamino)-3-methoxy-N-(phenylmethyl)-, (2R)- Synonym
- Propanamide, 2-(acetylamino)-3-methoxy-N-(phenylmethyl)-, (R)- Synonym
- (2R)-2-(Acetylamino)-3-methoxy-N-(phenylmethyl)propanamide Synonym
- Erlosamide Synonym
- SPM 927 Synonym
- Lacosamide Synonym
- ADD 243037 Synonym
- Harkoseride Synonym
- Vimpat Synonym
- (2R)-2-Acetamido-N-benzyl-3-methoxypropanamide Synonym
- (R)-2-Acetamido-N-benzyl-3-methoxypropionamide Synonym
- Lacoset 50 Synonym
- Lacoset Synonym
- Lacosamide UCB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.30 g/mol | CAS Common Chemistry |
| 250.298 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)NCC=1C=CC=CC1)COC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VPPJLAIAVCUEMN-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Lacosamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.41 Ų | RDKit |
| LogP | 2.1345 | RDKit |
| Molar Refractivity | 71.61160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 250.131742436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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 |
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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 = 250.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O3.
