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Molecule
1,1-Dimethylethyl 4-(6-Nitro-3-Pyridinyl)-1-Piperazinecarboxylate
CAS: 571189-16-7 · C14H20N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 571189-16-7
- Molecular Formula
- C14H20N4O4
- Molecular Mass
- 308.34 g/mol
Identifiers
CAS Registry Number
571189-16-7
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChI Key
SUWKOEMQNOBJEQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 4-(6-Nitro-3-Pyridinyl)-1-Piperazinecarboxylate Synonym
- 1-Piperazinecarboxylic acid, 4-(6-nitro-3-pyridinyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate Synonym
- 4-(6-Nitropyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester Synonym
- 4-(6-Nitro-3-pyridinyl)-1-piperazinecarboxylic acid 1,1-dimethylethyl ester Synonym
- 4-(6-Nitropyridin-3-yl)piperazine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate Synonym
- tert-Butyl 4-(6-nitro-3-pyridyl)piperazine-1-carboxylate Synonym
- 1-Boc-4-(6-nitro-3-pyridyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.34 g/mol | CAS Common Chemistry |
| 308.3380000000001 g/mol | RDKit | |
| 308.338 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCN(C2=CN=C(C=C2)N(=O)=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUWKOEMQNOBJEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.81 Ų | RDKit |
| 82.98 Ų | chempirical lib | |
| LogP | 2.0469 | RDKit |
| Molar Refractivity | 80.91140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 308.14845512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 308.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N4O4.
