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L-Proline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 5497-76-7 | C9H18ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5497-76-7
Molecular Formula:
C9H18ClNO2
Molecular Mass:
207.70 g/mol
Names and Synonyms:
L-Proline, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
L-Proline, 1,1-dimethylethyl ester, hydrochloride (1:1)
Proline, tert-butyl ester, hydrochloride, L-
L-Proline, 1,1-dimethylethyl ester, hydrochloride
Proline, tert-butyl ester, hydrochloride
tert-Butyl L-prolinate hydrochloride
(S)-Proline tert-butyl ester hydrochloride
L-Proline tert-butyl ester hydrochloride
tert-Butyl (S)-pyrrolidine-2-carboxylate hydrochloride
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H]1CCCN1.Cl
InChI:
InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1
Key Properties
Melting Point
109-111 °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 | 207.70 g/mol | CAS Common Chemistry |
| 207.70099999999996 g/mol | RDKit | |
| 207.102606496 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2.ClH/c1-9(2,3)12-8(11)7-5-4-6-10-7;/h7,10H,4-6H2,1-3H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUUYANMOEMBTBV-FJXQXJEOSA-N | CAS Common Chemistry |
| Melting Point | 109-111 °C | CAS Common Chemistry |
| Name | L-Proline, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.5018999999999998 | RDKit |
| Molar Refractivity | 54.11770000000004 | RDKit |
