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Molecule
(3R)-3-Phenyl-L-Proline
CAS: 118758-48-8 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118758-48-8
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
118758-48-8
SMILES
O=C(O)[C@H]1NCC[C@@H]1c1ccccc1
InChI Key
VDEMEKSASUGYHM-ZJUUUORDSA-N
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
Names and Synonyms
- (3R)-3-Phenyl-L-Proline Synonym
- L-Proline, 3-phenyl-, (3R)- Synonym
- L-Proline, 3-phenyl-, trans- Synonym
- (3R)-3-Phenyl-L-proline Synonym
- (3R)-Phenylpyrrolidine-(2S)-carboxylic acid Synonym
- (2S,3R)-3-Phenylpyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.23000000000002 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 |
| 1.2167 | RDKit | |
| Molar Refractivity | 53.22650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
