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Molecule
L-Proline, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 16652-71-4 · C12H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16652-71-4
- Molecular Formula
- C12H16ClNO2
- Molecular Mass
- 241.72 g/mol
Identifiers
CAS Registry Number
16652-71-4
SMILES
Cl.O=C(OCc1ccccc1)[C@@H]1CCCN1
InChI Key
NEDMOHHWRPHBAL-MERQFXBCSA-N
InChI
InChI=1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1
Names and Synonyms
- L-Proline, Phenylmethyl Ester, Hydrochloride (1:1) Systematic Name
- L-Proline, phenylmethyl ester, hydrochloride (1:1) Synonym
- Proline, benzyl ester, hydrochloride, L- Synonym
- L-Proline, phenylmethyl ester, hydrochloride Synonym
- Benzyl L-prolinate hydrochloride Synonym
- Benzyl (-)-L-prolinate hydrochloride Synonym
- L-Proline benzyl ester hydrochloride Synonym
- L-Proline benzyl ester monohydrochloride Synonym
- (S)-Proline benzyl ester hydrochloride Synonym
- Proline phenylmethyl ester hydrochloride Synonym
- Benzyl prolinate hydrochloride Synonym
- NSC 197199 Synonym
- NSC 71043 Synonym
- (S)-Pyrrolidine-2-carboxylic acid benzyl ester hydrochloride Synonym
- (S)-Benzyl pyrrolidine-2-carboxylate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.72 g/mol | CAS Common Chemistry |
| 241.718 g/mol | RDKit | |
| 241.715 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2.ClH/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H/t11-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEDMOHHWRPHBAL-MERQFXBCSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | L-Proline, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.9035999999999995 | RDKit |
| 1.9036 | RDKit | |
| Molar Refractivity | 64.51070000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 241.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 241.72 g/mol. Edit any field — others recompute live.
