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Molecule
L-Proline, 4-Phenyl-, Hydrochloride (1:1), (4S)-
CAS: 90657-53-7 · C11H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90657-53-7
- Molecular Formula
- C11H14ClNO2
- Molecular Mass
- 227.69 g/mol
Identifiers
CAS Registry Number
90657-53-7
SMILES
Cl.O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChI Key
LWFBRHSTNWMMGN-UXQCFNEQSA-N
InChI
InChI=1S/C11H13NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10+;/m1./s1
Names and Synonyms
- L-Proline, 4-Phenyl-, Hydrochloride (1:1), (4S)- Synonym
- L-Proline, 4-phenyl-, hydrochloride (1:1), (4S)- Synonym
- L-Proline, 4-phenyl-, hydrochloride, trans- Synonym
- L-Proline, 4-phenyl-, hydrochloride, (4S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.69 g/mol | CAS Common Chemistry |
| 227.691 g/mol | RDKit | |
| 227.688 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1NCC(C=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWFBRHSTNWMMGN-UXQCFNEQSA-N | CAS Common Chemistry |
| Name | L-Proline, 4-phenyl-, hydrochloride (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.6384999999999998 | RDKit |
| 1.6385 | RDKit | |
| Molar Refractivity | 60.474500000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 227.071306368 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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0 ppm
| 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 = 227.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClNO2.
