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(4R)-4-(1,1-Dimethylethoxy)-L-Proline
CAS: 79775-07-8 | C9H17NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
79775-07-8
Molecular Formula:
C9H17NO3
Molecular Mass:
187.24 g/mol
Names and Synonyms:
(4R)-4-(1,1-Dimethylethoxy)-L-Proline
L-Proline, 4-(1,1-dimethylethoxy)-, (4R)-
L-Proline, 4-(1,1-dimethylethoxy)-, trans-
(4R)-4-(1,1-Dimethylethoxy)-L-proline
trans-4-tert-Butoxy-L-proline
(2S,4R)-4-tert-Butoxypyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1
InChI:
InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1
Key Properties
Melting Point
204-206 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 | 187.24 g/mol | CAS Common Chemistry |
| 187.23899999999998 g/mol | RDKit | |
| 187.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC(OC(C)(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XTQZONYRNXFGCY-RQJHMYQMSA-N | CAS Common Chemistry |
| Melting Point | 204-206 °C | CAS Common Chemistry |
| Name | (4R)-4-(1,1-Dimethylethoxy)-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.56 Ų | RDKit |
| LogP | 0.6165999999999998 | RDKit |
| Molar Refractivity | 48.66950000000002 | RDKit |
