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N-Methyl-D-Pipecolic Acid
CAS: 41447-17-0 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41447-17-0
Molecular Formula:
C7H13NO2
Molecular Weight:
143.186 g/mol
Names and Synonyms:
N-Methyl-D-Pipecolic Acid
2-Piperidinecarboxylic acid 1-methyl-, (2R)-
(2R)-1-Methyl-2-Piperidinecarboxylic acid
(2R)-1-Methylpiperidine-2-carboxylic acid
(R)-1-Methylpiperidine-2-carboxylic acid
N-Methyl-D-pipecolic acid
(+)-(R)-N-Methylpipecolic acid
(2R)-1-Methyl-2-piperidinecarboxylic acid
2-Piperidinecarboxylic acid, 1-methyl-, (R)-
2-Piperidinecarboxylic acid, 1-methyl-, (2R)-
Identifiers:
SMILES:
CN1CCCC[C@@H]1C(=O)O
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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 2 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 | 40.540000000000006 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.5552999999999999 | RDKit |
molecular_mass | 143.19 g/mol | Legacy Database |
cas-canonical-smile | O=C(O)C1N(C)CCCC1 None | Legacy Database |
cas-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 None | Legacy Database |
cas-inchi-key | InChIKey=BPSLZWSRHTULGU-ZCFIWIBFSA-N None | Legacy Database |
cas-name | N-Methyl-D-pipecolic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.904799999999994 | RDKit |