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Molecule
Ethyl (2R,4R)-4-Methyl-2-Piperidinecarboxylate
CAS: 74892-82-3 · C9H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74892-82-3
- Molecular Formula
- C9H17NO2
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
74892-82-3
SMILES
CCOC(=O)[C@H]1C[C@H](C)CCN1
InChI Key
GHBNOCBWSUHAAA-HTQZYQBOSA-N
InChI
InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1
Names and Synonyms
- Ethyl (2R,4R)-4-Methyl-2-Piperidinecarboxylate Systematic Name
- 2-Piperidinecarboxylic acid, 4-methyl-, ethyl ester, (2R,4R)- Synonym
- 2-Piperidinecarboxylic acid, 4-methyl-, ethyl ester, (2R-trans)- Synonym
- Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate Synonym
- Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate Synonym
- (2R,4R)-4-Methyl-2-piperidinecarboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1NCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GHBNOCBWSUHAAA-HTQZYQBOSA-N | CAS Common Chemistry |
| Name | Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.9375999999999998 | RDKit |
| 0.9376 | RDKit | |
| Molar Refractivity | 46.82170000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 171.24 g/mol. Edit any field — others recompute live.
Related
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