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(Trans-4-Aminocyclohexyl)Acetic Acid Ethyl Ester Hydrochloride
CAS: 76308-26-4 | C10H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76308-26-4
Molecular Formula:
C10H20ClNO2
Molecular Mass:
221.73 g/mol
Names and Synonyms:
(Trans-4-Aminocyclohexyl)Acetic Acid Ethyl Ester Hydrochloride
Cyclohexaneacetic acid, 4-amino-, ethyl ester, hydrochloride (1:1), trans-
Cyclohexaneacetic acid, 4-amino-, ethyl ester, hydrochloride, trans-
(trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride
trans-2-(4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride
Ethyl 2-(trans-4-aminocyclohexyl)acetate hydrochloride
Identifiers:
SMILES:
CCOC(=O)C[C@H]1CC[C@H](N)CC1.Cl
InChI:
InChI=1/C10H19NO2.ClH/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;/h8-9H,2-7,11H2,1H3;1H/t8-,9-;
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 | 221.73 g/mol | CAS Common Chemistry |
| 221.72799999999998 g/mol | RDKit | |
| 221.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)CC1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C10H19NO2.ClH/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;/h8-9H,2-7,11H2,1H3;1H/t8-,9-; | CAS Common Chemistry |
| InChI Key | InChIKey=KBMWRCPPPDEVSJ-JUAUBFSONA-N | CAS Common Chemistry |
| Name | (trans-4-Aminocyclohexyl)acetic acid ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.8789000000000002 | RDKit |
| Molar Refractivity | 58.43140000000004 | RDKit |
