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Molecule
Methyl Pipecolinate
CAS: 41994-45-0 · C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41994-45-0
- Molecular Formula
- C7H13NO2
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
41994-45-0
SMILES
COC(=O)C1CCCCN1
InChI Key
CXQTTWVBUDFUNO-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c1-10-7(9)6-4-2-3-5-8-6/h6,8H,2-5H2,1H3
Names and Synonyms
- Methyl Pipecolinate Common Name
- 2-Piperidinecarboxylic acid, methyl ester Synonym
- Methyl α-pipecolinate Synonym
- Methyl 2-piperidinecarboxylate Synonym
- Methyl pipecolinate Synonym
- DL-Pipecolic acid methyl ester Synonym
- (±)-2-(Carbomethoxy)piperidine Synonym
- (RS)-2-(methoxycarbonyl)piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1NCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-10-7(9)6-4-2-3-5-8-6/h6,8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXQTTWVBUDFUNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl pipecolinate | 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 | 0.30149999999999993 | RDKit |
| 0.3015 | RDKit | |
| Molar Refractivity | 37.6577 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.19 g/mol. Edit any field — others recompute live.
Related
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