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Molecule
Ethyl 3-Oxo-2-Piperazineacetate
CAS: 33422-35-4 · C8H14N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33422-35-4
- Molecular Formula
- C8H14N2O3
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
33422-35-4
SMILES
CCOC(=O)CC1NCCN=C1O
InChI Key
HNYRNJAZRKCHSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,12)
Names and Synonyms
- Ethyl 3-Oxo-2-Piperazineacetate Common Name
- 2-Piperazineacetic acid, 3-oxo-, ethyl ester Synonym
- Ethyl 3-oxo-2-piperazineacetate Synonym
- Ethyl 2-(3-oxopiperazin-2-yl)acetate Synonym
- 3-Oxopiperazin-2-ylacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.21099999999998 g/mol | RDKit | |
| 186.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1NCCNC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2O3/c1-2-13-7(11)5-6-8(12)10-4-3-9-6/h6,9H,2-5H2,1H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HNYRNJAZRKCHSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Ethyl 3-oxo-2-piperazineacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.92 Ų | RDKit |
| LogP | -0.13209999999999994 | RDKit |
| -0.1321 | RDKit | |
| Molar Refractivity | 47.97150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 186.100442308 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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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 = 186.21 g/mol. Edit any field — others recompute live.
