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(3R)-3-Phenyl-L-Proline
CAS: 118758-48-8 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118758-48-8
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
(3R)-3-Phenyl-L-Proline
L-Proline, 3-phenyl-, (3R)-
L-Proline, 3-phenyl-, trans-
(3R)-3-Phenyl-L-proline
(3R)-Phenylpyrrolidine-(2S)-carboxylic acid
(2S,3R)-3-Phenylpyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1NCC[C@@H]1c1ccccc1
InChI:
InChI=1S/C11H13NO2/c13-11(14)10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
Key Properties
Melting Point
284-285 °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 | 191.23 g/mol | CAS Common Chemistry |
| 191.23000000000002 g/mol | RDKit | |
| 191.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCCC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c13-11(14)10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDEMEKSASUGYHM-ZJUUUORDSA-N | CAS Common Chemistry |
| Melting Point | 284-285 °C | CAS Common Chemistry |
| Name | (3R)-3-Phenyl-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.2166999999999997 | RDKit |
| Molar Refractivity | 53.22650000000003 | RDKit |
