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4-Chloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 284493-65-8 | C14H18ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
284493-65-8
Molecular Formula:
C14H18ClNO4
Molecular Mass:
299.75 g/mol
Names and Synonyms:
4-Chloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
Benzenepropanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-
4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid
3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid
3-[[(tert-Butoxy)carbonyl]amino]-3-(4-chlorophenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC(CC(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
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 | 299.75 g/mol | CAS Common Chemistry |
| 299.754 g/mol | RDKit | |
| 299.092435736 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C1=CC=C(Cl)C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPXVKCUGZBGIBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.584900000000002 | RDKit |
| Molar Refractivity | 77.34760000000006 | RDKit |
