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D-Proline, Methyl Ester, Hydrochloride (1:1)
CAS: 65365-28-8 | C6H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65365-28-8
Molecular Formula:
C6H12ClNO2
Molecular Mass:
165.62 g/mol
Names and Synonyms:
D-Proline, Methyl Ester, Hydrochloride (1:1)
D-Proline, methyl ester, hydrochloride (1:1)
D-Proline, methyl ester, hydrochloride
(R)-Proline methyl ester hydrochloride
Methyl (R)-pyrrolidine-2-carboxylate hydrochloride
(R)-Methyl pyrrolidine-2-carboxylate hydrochloride
Methyl D-prolinate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@H]1CCCN1.Cl
InChI:
InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H/t5-;/m1./s1
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 | 165.62 g/mol | CAS Common Chemistry |
| 165.62000000000003 g/mol | RDKit | |
| 165.055656304 g/mol | RDKit | |
| 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-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQEIPVHJHZTMDP-NUBCRITNSA-N | CAS Common Chemistry |
| Name | D-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 |
| Molar Refractivity | 40.28870000000001 | RDKit |
