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L-Proline 1,1-Dimethylethyl Ester
CAS: 2812-46-6 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2812-46-6
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
L-Proline 1,1-Dimethylethyl Ester
L-Proline, 1,1-dimethylethyl ester
Proline, tert-butyl ester, L-
Proline tert-butyl ester
L-Proline 1,1-dimethylethyl ester
tert-Butyl L-prolinate
1,1-Dimethylethyl L-prolinate
(S)-Proline tert-butyl ester
L-Proline tert-butyl ester
(S)-2-(tert-Butoxycarbonyl)pyrrolidine
tert-Butyl (S)-pyrrolidine-2-carboxylate
tert-Butyl (2S)-2-pyrrolidinecarboxylate
(S)-tert-Butyl pyrrolidine-2-carboxylate
(2S)-Pyrrolidine-2-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H]1CCCN1
InChI:
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h7,10H,4-6H2,1-3H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJJBXZIKXFOMLP-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | L-Proline 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.0800999999999998 | RDKit |
| Molar Refractivity | 46.86970000000003 | RDKit |
