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Molecule
N-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Carbonyl]Glycine Ethyl Ester
CAS: 68489-14-5 · C15H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68489-14-5
- Molecular Formula
- C15H27NO3
- Molecular Mass
- 269.39 g/mol
Identifiers
CAS Registry Number
68489-14-5
SMILES
CCOC(=O)CN=C(O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI Key
GWRCTWAPTXBPHW-FRRDWIJNSA-N
InChI
InChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1
Names and Synonyms
- N-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Carbonyl]Glycine Ethyl Ester Systematic Name
- Glycine, N-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester Synonym
- Glycine, N-[[5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester, [1R-(1α,2β,5α)]- Synonym
- N-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]glycine ethyl ester Synonym
- CPS 337 Synonym
- Ethyl 3-(p-menthane-3-carboxamido)acetate Synonym
- FEMA 4309 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.39 g/mol | CAS Common Chemistry |
| 269.385 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CNC(=O)C1CC(C)CCC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWRCTWAPTXBPHW-FRRDWIJNSA-N | CAS Common Chemistry |
| Name | N-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]glycine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 3.214400000000002 | RDKit |
| 3.2144 | RDKit | |
| Molar Refractivity | 76.39680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 269.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 269.39 g/mol. Edit any field — others recompute live.
