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Molecule
Methyl 4-[(1,1-Dimethylethoxy)Carbonyl]-2-Piperazineacetate
CAS: 183742-33-8 · C12H22N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183742-33-8
- Molecular Formula
- C12H22N2O4
- Molecular Mass
- 258.32 g/mol
Identifiers
CAS Registry Number
183742-33-8
SMILES
COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1
InChI Key
VLMVFRLASKOYKX-UHFFFAOYSA-N
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4/h9,13H,5-8H2,1-4H3
Names and Synonyms
- Methyl 4-[(1,1-Dimethylethoxy)Carbonyl]-2-Piperazineacetate Systematic Name
- 2-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-, methyl ester Synonym
- Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate Synonym
- Methyl 4-tert-butoxycarbonyl-2-piperazineacetate Synonym
- 3-[[Methoxycarbonyl]methyl]piperazine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.32 g/mol | CAS Common Chemistry |
| 258.3179999999999 g/mol | RDKit | |
| 258.318 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCNC(CC(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4/h9,13H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLMVFRLASKOYKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 67.64 Ų | chempirical lib | |
| LogP | 0.7583999999999997 | RDKit |
| 0.7584 | RDKit | |
| Molar Refractivity | 66.23070000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 258.157957184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 258.32 g/mol. Edit any field — others recompute live.
