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1,1-Dimethylethyl (2R)-2-Ethyl-1-Piperazinecarboxylate
CAS: 393781-70-9 | C11H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
393781-70-9
Molecular Formula:
C11H22N2O2
Molecular Mass:
214.31 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2R)-2-Ethyl-1-Piperazinecarboxylate
(R)-1-Boc-2-ethylPiperazine
(R)-2-Ethylpiperazine-1-carboxylic acid tert-butyl ester
1-Piperazinecarboxylic acid, 2-ethyl-, 1,1-dimethylethyl ester, (2R)-
1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate
(R)-2-Ethylpiperazine-1-carboxylic acid tert-butyl ester
(R)-1-Boc-2-ethylpiperazine
tert-Butyl (R)-2-ethylpiperazine-1-carboxylate
Identifiers:
SMILES:
CC[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/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 | 214.31 g/mol | CAS Common Chemistry |
| 214.30899999999997 g/mol | RDKit | |
| 214.168127944 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O2/c1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTCGRXDGXGUOTE-SECBINFHSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| LogP | 1.6053 | RDKit |
| Molar Refractivity | 59.88870000000004 | RDKit |
