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Molecule
1,1-Dimethylethyl (2S)-2-(2-Methylpropyl)-1-Piperazinecarboxylate
CAS: 674792-06-4 · C13H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 674792-06-4
- Molecular Formula
- C13H26N2O2
- Molecular Mass
- 242.36 g/mol
Identifiers
CAS Registry Number
674792-06-4
SMILES
CC(C)C[C@H]1CNCCN1C(=O)OC(C)(C)C
InChI Key
WXGGVOBNOVOVAM-NSHDSACASA-N
InChI
InChI=1S/C13H26N2O2/c1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S)-2-(2-Methylpropyl)-1-Piperazinecarboxylate Synonym
- 1-Piperazinecarboxylic acid, 2-(2-methylpropyl)-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate Synonym
- tert-Butyl (2S)-2-isobutylpiperazine-1-carboxylate Synonym
- 2-Isobutyl-piperazine-1-carboxylic acid tert-butyl ester Synonym
- (S)-1-Boc-2-isobutylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.36 g/mol | CAS Common Chemistry |
| 242.36299999999997 g/mol | RDKit | |
| 242.363 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H26N2O2/c1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXGGVOBNOVOVAM-NSHDSACASA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| 41.57 Ų | RDKit | |
| 41.34 Ų | chempirical lib | |
| LogP | 2.2413999999999996 | RDKit |
| 2.2414 | RDKit | |
| Molar Refractivity | 69.05270000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 242.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 242.36 g/mol. Edit any field — others recompute live.
