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Methyl (3R)-3-Piperidinecarboxylate
CAS: 164323-85-7 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
164323-85-7
Molecular Formula:
C7H13NO2
Molecular Weight:
143.186 g/mol
Names and Synonyms:
Methyl (3R)-3-Piperidinecarboxylate
3-Piperidinecarboxylic acid methyl ester (3R)-
(R)-Methyl piperidine-3-carboxylate
(R)-Piperidine-3-carboxylic acid methyl ester
Methyl (R)-piperidine-3-carboxylate
Methyl (3R)-3-piperidinecarboxylate
3-Piperidinecarboxylic acid, methyl ester, (R)-
3-Piperidinecarboxylic acid, methyl ester, (3R)-
Identifiers:
SMILES:
COC(=O)[C@@H]1CCCNC1
InChI:
InChI=1S/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3/t6-/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 |
|---|
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 | 143.186 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.15899999999999986 | RDKit |
| molecular_mass | 143.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1CNCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3/t6-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BCDBHIAXYFPJCT-ZCFIWIBFSA-N None | Legacy Database |
| cas-name | Methyl (3R)-3-piperidinecarboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.6097 | RDKit |
