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Molecule
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
Identifiers
CAS Registry Number
393781-70-9
SMILES
CC[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChI Key
CTCGRXDGXGUOTE-SECBINFHSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl (2R)-2-Ethyl-1-Piperazinecarboxylate Synonym
- (R)-1-Boc-2-ethylPiperazine Synonym
- (R)-2-Ethylpiperazine-1-carboxylic acid tert-butyl ester Synonym
- 1-Piperazinecarboxylic acid, 2-ethyl-, 1,1-dimethylethyl ester, (2R)- Synonym
- 1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate Synonym
- (R)-2-Ethylpiperazine-1-carboxylic acid tert-butyl ester Synonym
- (R)-1-Boc-2-ethylpiperazine Synonym
- tert-Butyl (R)-2-ethylpiperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.31 g/mol | CAS Common Chemistry |
| 214.30899999999997 g/mol | RDKit | |
| 214.309 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 |
| 41.57 Ų | RDKit | |
| 41.34 Ų | chempirical lib | |
| LogP | 1.6053 | RDKit |
| Molar Refractivity | 59.88870000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 214.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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 = 214.31 g/mol. Edit any field — others recompute live.
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