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Molecule
N-Methyl-D-Pipecolic Acid
CAS: 41447-17-0 · C7H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41447-17-0
- Molecular Formula
- C7H13NO2
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
41447-17-0
SMILES
CN1CCCC[C@@H]1C(=O)O
InChI Key
BPSLZWSRHTULGU-ZCFIWIBFSA-N
InChI
InChI=1S/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
Names and Synonyms
- N-Methyl-D-Pipecolic Acid Common Name
- 2-Piperidinecarboxylic acid, 1-methyl-, (2R)- Synonym
- 2-Piperidinecarboxylic acid, 1-methyl-, (R)- Synonym
- (2R)-1-Methyl-2-piperidinecarboxylic acid Synonym
- (+)-(R)-N-Methylpipecolic acid Synonym
- N-Methyl-D-pipecolic acid Synonym
- (R)-1-Methylpiperidine-2-carboxylic acid Synonym
- (2R)-1-Methylpiperidine-2-carboxylic acid Synonym
- (2R)-1-Methyl-2-Piperidinecarboxylic acid Synonym
- 2-Piperidinecarboxylic acid 1-methyl-, (2R)- 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(O)C1N(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPSLZWSRHTULGU-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | N-Methyl-D-pipecolic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 0.5552999999999999 | RDKit |
| 0.5553 | RDKit | |
| Molar Refractivity | 37.904799999999994 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.
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