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1,1-Dimethylethyl (2S)-2-Methyl-1-Piperazinecarboxylate
CAS: 169447-70-5 | C10H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169447-70-5
Molecular Formula:
C10H20N2O2
Molecular Mass:
200.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl (2S)-2-Methyl-1-Piperazinecarboxylate
(S)-tert-Butyl 2-methylpiperazine-1-carboxylate
1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (2S)-
1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (S)-
1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate
1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate
(2S)-2-Methyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
(S)-1-Boc-2-methylpiperazine
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
2-Methylpiperazine-1-carboxylic acid (S)-tert-butyl ester
(S)-2-Methylpiperazine-1-carboxylic acid tert-butyl ester
tert-Butyl (S)-2-methylpiperazine-1-carboxylate
(S)-1-N-tert-Butoxycarbonyl-2-methylpiperazine
tert-Butyl(2S)-2-methylpiperazine-1-carboxylate
Identifiers:
SMILES:
C[C@H]1CNCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
Key Properties
Melting Point
34-36 °C
CAS Common Chemistry
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 | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999998 g/mol | RDKit | |
| 200.15247788 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DATRVIMZZZVHMP-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 34-36 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| LogP | 1.2151999999999996 | RDKit |
| Molar Refractivity | 55.27170000000004 | RDKit |
