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Molecule
D-Proline Methyl Ester
CAS: 43041-12-9 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43041-12-9
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
43041-12-9
SMILES
COC(=O)[C@H]1CCCN1
InChI Key
BLWYXBNNBYXPPL-RXMQYKEDSA-N
InChI
InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1
Names and Synonyms
- D-Proline Methyl Ester Synonym
- D-Proline, methyl ester Synonym
- D-Proline methyl ester Synonym
- (R)-Proline methyl ester Synonym
- Methyl D-prolinate Synonym
- (R)-Pyrrolidine-2-carboxylic acid methyl ester Synonym
- (R)-2-(Methoxycarbonyl)pyrrolidine Synonym
- (R)-Pyrrolidine-2-carboxylic acid methyl ester Synonym
- Methyl (R)-pyrrolidine-2-carboxylate Synonym
- (R)-Methyl pyrrolidine-2-carboxylate Synonym
- Methyl (2R)-pyrrolidine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.15900000000002 g/mol | RDKit | |
| 129.159 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1NCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLWYXBNNBYXPPL-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | D-Proline methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | -0.08860000000000018 | RDKit |
| -0.0886 | RDKit | |
| Molar Refractivity | 33.04069999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 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 = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
