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1-(1,1-Dimethylethyl) 2-Methyl 1,2-Piperazinedicarboxylate
CAS: 129799-15-1 | C11H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129799-15-1
Molecular Formula:
C11H20N2O4
Molecular Mass:
244.29 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-Methyl 1,2-Piperazinedicarboxylate
1,2-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-methyl ester
1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate
1-tert-Butoxycarbonyl-2-carbomethoxypiperazine
Methyl 1-Boc-2-piperazinecarboxylate
1-tert-Butyl 2-methyl piperazine-1,2-dicarboxylate
1-O-tert-Butyl 2-O-methyl piperazine-1,2-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1CNCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4/h8,12H,5-7H2,1-4H3
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 |
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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 | 244.29 g/mol | CAS Common Chemistry |
| 244.29099999999997 g/mol | RDKit | |
| 244.14230712 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4/h8,12H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRXKHIPPSTYCKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 0.3682999999999992 | RDKit |
| Molar Refractivity | 61.61370000000004 | RDKit |
