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(4S)-4-Cyclohexyl-L-Proline
CAS: 103201-78-1 | C11H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103201-78-1
Molecular Formula:
C11H19NO2
Molecular Mass:
197.28 g/mol
Names and Synonyms:
(4S)-4-Cyclohexyl-L-Proline
L-Proline, 4-cyclohexyl-, (4S)-
L-Proline, 4-cyclohexyl-, trans-
(4S)-4-Cyclohexyl-L-proline
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1
InChI:
InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
Key Properties
Melting Point
249-252 °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 | 197.28 g/mol | CAS Common Chemistry |
| 197.27799999999996 g/mol | RDKit | |
| 197.141578848 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC(C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRZWVSXEDRYQGC-ZJUUUORDSA-N | CAS Common Chemistry |
| Melting Point | 249-252 °C | CAS Common Chemistry |
| Name | (4S)-4-Cyclohexyl-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 | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.6294 | RDKit |
| Molar Refractivity | 54.108500000000035 | RDKit |
