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Molecule
(-)-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
Identifiers
CAS Registry Number
471-87-4
SMILES
C[N+]1(C)CCC[C@H]1C(=O)[O-]
InChI Key
CMUNUTVVOOHQPW-LURJTMIESA-N
InChI
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Names and Synonyms
- (-)-Stachydrine Synonym
- Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)- Synonym
- Stachydrine Synonym
- Pyrrolidinium, 2-carboxy-1,1-dimethyl-, hydroxide, inner salt, (S)- Synonym
- Methyl hygrate betaine Synonym
- 1-Methylproline methylbetaine Synonym
- Hygric acid, methylbetaine Synonym
- S-(-)-Stachydrine Synonym
- L-Stachydrine Synonym
- (S)-2-Carboxy-1,1-dimethylpyrrolidinium hydroxide inner salt Synonym
- Cadabine Synonym
- Stachydrin Synonym
- Proline betaine Synonym
- (-)-Stachydrine Synonym
- N,N-Dimethyl-L-proline Synonym
- α-N-Dimethyl-L-proline Synonym
- (2S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate Synonym
- (S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18599999999998 g/mol | RDKit | |
| 143.186 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 |
| 40.13 Ų | RDKit | |
| 38.3 Ų | chempirical lib | |
| LogP | -1.0248999999999988 | RDKit |
| -1.0249 | RDKit | |
| Molar Refractivity | 35.00439999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.19 g/mol. Edit any field — others recompute live.
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