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Molecule
L-Proline, Methyl Ester, Hydrochloride (1:1)
CAS: 2133-40-6 · C6H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2133-40-6
- Molecular Formula
- C6H12ClNO2
- Molecular Mass
- 165.62 g/mol
Identifiers
CAS Registry Number
2133-40-6
SMILES
COC(=O)[C@@H]1CCCN1.Cl
InChI Key
HQEIPVHJHZTMDP-JEDNCBNOSA-N
InChI
InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H/t5-;/m0./s1
Names and Synonyms
- L-Proline, Methyl Ester, Hydrochloride (1:1) Synonym
- L-Proline, methyl ester, hydrochloride (1:1) Synonym
- L-Proline, methyl ester, hydrochloride Synonym
- Proline, methyl ester, hydrochloride, L- Synonym
- Methyl prolinate hydrochloride Synonym
- (S)-Proline methyl ester hydrochloride Synonym
- Methyl L-prolinate hydrochloride Synonym
- Methyl proline hydrochloride Synonym
- L-Proline methyl ester monohydrochloride Synonym
- (2S)-(Methoxycarbonyl)pyrrolidine hydrochloride Synonym
- (S)-Methyl pyrrolidine-2-carboxylate hydrochloride Synonym
- (S)-Pyrrolidine-2-carboxylic acid methyl ester hydrochloride Synonym
- L-Pro-OMe hydrochloride Synonym
- Methyl L-prolinate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.62 g/mol | CAS Common Chemistry |
| 165.62000000000003 g/mol | RDKit | |
| 165.617 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQEIPVHJHZTMDP-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | L-Proline, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.3331999999999998 | RDKit |
| 0.3332 | RDKit | |
| Molar Refractivity | 40.28870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 165.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 165.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClNO2.
