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(S)-α-Methylproline
CAS: 42856-71-3 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42856-71-3
Molecular Formula:
C6H11NO2
Molecular Weight:
129.15900000000002 g/mol
Names and Synonyms:
(S)-α-Methylproline
2-Methyl-L-Proline
L-Proline, 2-methyl-
Proline, 2-methyl-, L-
2-Methyl-L-proline
(-)-2-Methyl-L-proline
2-Methylproline
(-)-2-Methyl-(S)-proline
α-Methyl-L-proline
(S)-2-Methylproline
NSC 14964
(S)-2-Methylpyrrolidine-2-carboxylic acid
(2S)-2-Methylpyrrolidine-2-carboxylic acid
Identifiers:
SMILES:
C[C@@]1(C(=O)O)CCCN1
InChI:
InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1(NCCC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=LWHHAVWYGIBIEU-LURJTMIESA-N None | Legacy Database |
| cas-melting-point | 260 °C None | Legacy Database |
| cas-name | 2-Methyl-L-proline None | Legacy Database |
| LogP | 0.21310000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.15900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.27749999999999 | RDKit |
