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Molecule
4-[(1,1-Dimethylethoxy)Carbonyl]-Α-Phenyl-1-Piperazineacetic Acid
CAS: 347186-49-6 · C17H24N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 347186-49-6
- Molecular Formula
- C17H24N2O4
- Molecular Mass
- 320.39 g/mol
Identifiers
CAS Registry Number
347186-49-6
SMILES
CC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1
InChI Key
QPEHPIVVAWESTM-UHFFFAOYSA-N
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
Names and Synonyms
- 4-[(1,1-Dimethylethoxy)Carbonyl]-Α-Phenyl-1-Piperazineacetic Acid Synonym
- 1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-α-phenyl- Synonym
- 4-[(1,1-Dimethylethoxy)carbonyl]-α-phenyl-1-piperazineacetic acid Synonym
- 2-[4-[(tert-Butyl)oxycarbonyl]piperazinyl]-2-phenylacetic acid Synonym
- 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-phenylaceticacid Synonym
- 2-(4-Boc-piperazinyl)-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.39 g/mol | CAS Common Chemistry |
| 320.38900000000007 g/mol | RDKit | |
| 320.389 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCN(CC1)C(C(=O)O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QPEHPIVVAWESTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(1,1-Dimethylethoxy)carbonyl]-α-phenyl-1-piperazineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| 69.62 Ų | chempirical lib | |
| LogP | 2.365 | RDKit |
| Molar Refractivity | 86.19880000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 320.173607248 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 = 320.39 g/mol. Edit any field — others recompute live.
