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Molecule
Cocaine
CAS: 50-36-2 · C17H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-36-2
- Molecular Formula
- C17H21NO4
- Molecular Mass
- 303.36 g/mol
Identifiers
CAS Registry Number
50-36-2
SMILES
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChI Key
ZPUCINDJVBIVPJ-LJISPDSOSA-N
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
Names and Synonyms
- Cocaine Common Name
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)- Synonym
- 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester) Synonym
- 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]- Synonym
- Benzoylmethylecgonine Synonym
- 2β-Carbomethoxy-3β-(benzoyloxy)tropane Synonym
- Cocaine Synonym
- l-Cocaine Synonym
- Ecgonine methyl ester benzoate (ester) Synonym
- 3β-Hydroxy-2β-tropanecarboxylic acid methyl ester benzoate (ester) Synonym
- (-)-Cocaine Synonym
- Neurocaine Synonym
- Cocain Synonym
- L-Cocaine Synonym
- (R)-Cocaine Synonym
- (R)-(-)-Cocaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.35800000000006 g/mol | RDKit | |
| 303.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Cocaine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 1.8677 | RDKit |
| Molar Refractivity | 80.34150000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 303.14705815200006 g/mol | RDKit |
| Boiling Point | 187 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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 = 303.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO4.
