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D-Proline Methyl Ester
CAS: 43041-12-9 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43041-12-9
Molecular Formula:
C6H11NO2
Molecular Weight:
129.15900000000002 g/mol
Names and Synonyms:
D-Proline Methyl Ester
D-Proline, methyl ester
D-Proline methyl ester
(R)-Proline methyl ester
Methyl D-prolinate
(R)-Pyrrolidine-2-carboxylic acid methyl ester
(R)-2-(Methoxycarbonyl)pyrrolidine
(R)-Pyrrolidine-2-carboxylic acid methyl ester
Methyl (R)-pyrrolidine-2-carboxylate
(R)-Methyl pyrrolidine-2-carboxylate
Methyl (2R)-pyrrolidine-2-carboxylate
Identifiers:
SMILES:
COC(=O)[C@H]1CCCN1
InChI:
InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
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(OC)C1NCCC1 None | Legacy Database |
cas-inchi | InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m1/s1 None | Legacy Database |
cas-inchi-key | InChIKey=BLWYXBNNBYXPPL-RXMQYKEDSA-N None | Legacy Database |
cas-name | D-Proline methyl ester None | Legacy Database |
LogP | -0.08860000000000018 | 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 | 3 count | RDKit |
Hydrogen Bond Donors | 1 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 | 38.33 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.04069999999999 | RDKit |