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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
Names and Synonyms:
L-Proline, Phenylmethyl Ester, Hydrochloride (1:1)
L-Proline, phenylmethyl ester, hydrochloride (1:1)
Proline, benzyl ester, hydrochloride, L-
L-Proline, phenylmethyl ester, hydrochloride
Benzyl L-prolinate hydrochloride
Benzyl (-)-L-prolinate hydrochloride
L-Proline benzyl ester hydrochloride
L-Proline benzyl ester monohydrochloride
(S)-Proline benzyl ester hydrochloride
Proline phenylmethyl ester hydrochloride
Benzyl prolinate hydrochloride
NSC 197199
NSC 71043
(S)-Pyrrolidine-2-carboxylic acid benzyl ester hydrochloride
(S)-Benzyl pyrrolidine-2-carboxylate hydrochloride
Identifiers:
SMILES:
Cl.O=C(OCc1ccccc1)[C@@H]1CCCN1
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
Key Properties
Melting Point
143-144 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.72 g/mol | CAS Common Chemistry |
| 241.718 g/mol | RDKit | |
| 241.086956432 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.51070000000004 | RDKit |
