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Molecule
Leucine Methyl Ester Hydrochloride
CAS: 7517-19-3 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7517-19-3
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
7517-19-3
SMILES
COC(=O)[C@@H](N)CC(C)C.Cl
InChI Key
DODCBMODXGJOKD-RGMNGODLSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1
Names and Synonyms
- Leucine Methyl Ester Hydrochloride Common Name
- L-Leucine, methyl ester, hydrochloride (1:1) Synonym
- L-Leucine, methyl ester, hydrochloride Synonym
- Leucine, methyl ester, hydrochloride, L- Synonym
- Methyl leucinate hydrochloride Synonym
- Leucine methyl ester hydrochloride Synonym
- Methyl L-leucinate hydrochloride Synonym
- (S)-Leucine methyl ester hydrochloride Synonym
- Methyl (S)-leucinate hydrochloride Synonym
- NSC 522233 Synonym
- Methyl (S)-2-amino-4-methylpentanoate hydrochloride Synonym
- (S)-2-Amino-4-methylpentanoic acid methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.663 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DODCBMODXGJOKD-RGMNGODLSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Leucine methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9545999999999999 | RDKit |
| 0.9546 | RDKit | |
| Molar Refractivity | 46.69440000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 181.66 g/mol. Edit any field — others recompute live.
Related
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