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(-)-Stachydrine
CAS: 471-87-4 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
471-87-4
Molecular Formula:
C7H13NO2
Molecular Mass:
143.19 g/mol
Names and Synonyms:
(-)-Stachydrine
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-
Stachydrine
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, hydroxide, inner salt, (S)-
Methyl hygrate betaine
1-Methylproline methylbetaine
Hygric acid, methylbetaine
S-(-)-Stachydrine
L-Stachydrine
(S)-2-Carboxy-1,1-dimethylpyrrolidinium hydroxide inner salt
Cadabine
Stachydrin
Proline betaine
(-)-Stachydrine
N,N-Dimethyl-L-proline
α-N-Dimethyl-L-proline
(2S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate
(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate
Identifiers:
SMILES:
C[N+]1(C)CCC[C@H]1C(=O)[O-]
InChI:
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Key Properties
Melting Point
235 °C (decomp)
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.18599999999998 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1CCC[N+]1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMUNUTVVOOHQPW-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 235 °C (decomp) | CAS Common Chemistry |
| Name | (-)-Stachydrine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | -1.0248999999999988 | RDKit |
| Molar Refractivity | 35.00439999999999 | RDKit |
