Back to Search
Molecule
(4R)-4-(1,1-Dimethylethoxy)-L-Proline
CAS: 79775-07-8 · C9H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79775-07-8
- Molecular Formula
- C9H17NO3
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
79775-07-8
SMILES
CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1
InChI Key
XTQZONYRNXFGCY-RQJHMYQMSA-N
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
Names and Synonyms
- (4R)-4-(1,1-Dimethylethoxy)-L-Proline Systematic Name
- L-Proline, 4-(1,1-dimethylethoxy)-, (4R)- Synonym
- L-Proline, 4-(1,1-dimethylethoxy)-, trans- Synonym
- (4R)-4-(1,1-Dimethylethoxy)-L-proline Synonym
- trans-4-tert-Butoxy-L-proline Synonym
- (2S,4R)-4-tert-Butoxypyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.23899999999998 g/mol | RDKit | |
| 187.239 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 |
| 0.6166 | RDKit | |
| Molar Refractivity | 48.66950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 187.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 187.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO3.
