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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 Mass:
143.19 g/mol
Names and Synonyms:
Methyl (3R)-3-Piperidinecarboxylate
3-Piperidinecarboxylic acid, methyl ester, (3R)-
3-Piperidinecarboxylic acid, methyl ester, (R)-
Methyl (3R)-3-piperidinecarboxylate
Methyl (R)-piperidine-3-carboxylate
(R)-Piperidine-3-carboxylic acid methyl ester
(R)-Methyl piperidine-3-carboxylate
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.186 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-10-7(9)6-3-2-4-8-5-6/h6,8H,2-5H2,1H3/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BCDBHIAXYFPJCT-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | Methyl (3R)-3-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.15899999999999986 | RDKit |
| Molar Refractivity | 37.6097 | RDKit |
