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Molecule
N-Boc-Piperazine
CAS: 57260-71-6 · C9H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57260-71-6
- Molecular Formula
- C9H18N2O2
- Molecular Mass
- 186.26 g/mol
Identifiers
CAS Registry Number
57260-71-6
SMILES
CC(C)(C)OC(=O)N1CCNCC1
InChI Key
CWXPZXBSDSIRCS-UHFFFAOYSA-N
InChI
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3
Names and Synonyms
- N-Boc-Piperazine Synonym
- 1-Piperazinecarboxylic acid, 1,1-dimethylethyl ester Synonym
- 1-(tert-Butoxycarbonyl)piperazine Synonym
- N-(tert-Butoxycarbonyl)piperazine Synonym
- tert-Butyl 1-piperazinecarboxylate Synonym
- 1-[(1,1-Dimethylethoxy)carbonyl]piperazine Synonym
- 1,1-Dimethylethyl 1-piperazinecarboxylate Synonym
- 1-(tert-Butyloxycarbonyl)piperazine Synonym
- 1-Piperazinecarboxylic acid tert-butyl ester Synonym
- N-tert-Butyloxycarbonylpiperazine Synonym
- N-BOC-Piperazine Synonym
- 4-(tert-Butyloxycarbonyl)piperazine Synonym
- 1,1-Dimethylethyl piperazin-1-carboxylate Synonym
- tert-Butoxy piperazine-1-carboxylate Synonym
- Mono-tert-butoxycarbonylpiperazine Synonym
- tert-Butyl piperazin-1-carboxylate Synonym
- N-tert-Butoxycarbonylpiperazine Synonym
- CD 3-3022 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.26 g/mol | CAS Common Chemistry |
| 186.25499999999997 g/mol | RDKit | |
| 186.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWXPZXBSDSIRCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | N-BOC-Piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| 41.34 Ų | chempirical lib | |
| LogP | 0.8267 | RDKit |
| Molar Refractivity | 50.67670000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 186.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 186.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O2.
