Back to Search
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
Names and Synonyms:
N-[[(1R,2S,5R)-5-Methyl-2-(1-Methylethyl)Cyclohexyl]Carbonyl]Glycine Ethyl Ester
Glycine, N-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester
Glycine, N-[[5-methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-, ethyl ester, [1R-(1α,2β,5α)]-
N-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]glycine ethyl ester
CPS 337
Ethyl 3-(p-menthane-3-carboxamido)acetate
FEMA 4309
Identifiers:
SMILES:
CCOC(=O)CN=C(O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
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
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 |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.39 g/mol | CAS Common Chemistry |
| 269.385 g/mol | RDKit | |
| 269.199093724 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 |
| Molar Refractivity | 76.39680000000006 | RDKit |
