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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
Names and Synonyms:
4-[(1,1-Dimethylethoxy)Carbonyl]-Α-Phenyl-1-Piperazineacetic Acid
1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-α-phenyl-
4-[(1,1-Dimethylethoxy)carbonyl]-α-phenyl-1-piperazineacetic acid
2-[4-[(tert-Butyl)oxycarbonyl]piperazinyl]-2-phenylacetic acid
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-phenylaceticacid
2-(4-Boc-piperazinyl)-2-phenylacetic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.39 g/mol | CAS Common Chemistry |
| 320.38900000000007 g/mol | RDKit | |
| 320.173607248 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 |
| LogP | 2.365 | RDKit |
| Molar Refractivity | 86.19880000000006 | RDKit |
