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(+)-(S)-2-(Methoxymethyl)Pyrrolidine
CAS: 63126-47-6 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63126-47-6
Molecular Formula:
C6H13NO
Molecular Weight:
115.17600000000002 g/mol
Names and Synonyms:
(+)-(S)-2-(Methoxymethyl)Pyrrolidine
NSC 305701
(2S)-2-Methoxymethylpyrrolidine
(S)-(+)-2-Methoxymethylpyrrolidine
L-Prolinol methyl ether
(2S)-(Methoxymethyl)pyrrolidine
(+)-(S)-2-(Methoxymethyl)pyrrolidine
(S)-Prolinol methyl ether
(S)-2-(Methoxymethyl)pyrrolidine
(2S)-2-(Methoxymethyl)pyrrolidine
Pyrrolidine, 2-(methoxymethyl)-, (S)-
Pyrrolidine, 2-(methoxymethyl)-, (2S)-
Identifiers:
SMILES:
COC[C@@H]1CCCN1
InChI:
InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.17600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3848000000000001 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| cas-boiling-point | 62 °C @ Press: 40 Torr None | Legacy Database |
| cas-canonical-smile | O(C)CC1NCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=CHPRFKYDQRKRRK-LURJTMIESA-N None | Legacy Database |
| cas-name | (+)-(S)-2-(Methoxymethyl)pyrrolidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.90069999999998 | RDKit |
