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Molecule
(Βr)-4-Chloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 479064-93-2 · C14H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479064-93-2
- Molecular Formula
- C14H18ClNO4
- Molecular Mass
- 299.75 g/mol
Identifiers
CAS Registry Number
479064-93-2
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)c1ccc(Cl)cc1
InChI Key
ZPXVKCUGZBGIBW-LLVKDONJSA-N
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)/t11-/m1/s1
Names and Synonyms
- (Βr)-4-Chloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid Synonym
- Benzenepropanoic acid, 4-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)- Synonym
- (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid Synonym
- (R)-3-(4-Chlorophenyl)-3-[[[(2-methylpropan-2-yl)oxy]carbonyl]amino]propanoic acid Synonym
- (R)-3-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionicacid Synonym
- (3R)-3-[[(tert-Butoxy)carbonyl]amino]-3-(4-chlorophenyl)propanoic acid Synonym
- (3R)-3-(4-Chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
- (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.75 g/mol | CAS Common Chemistry |
| 299.754 g/mol | RDKit | |
| 299.751 g/mol | chempirical lib | |
| 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)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPXVKCUGZBGIBW-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (βR)-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 |
| 3.5849 | RDKit | |
| Molar Refractivity | 77.34760000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 299.092435736 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 |
|---|
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 = 299.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18ClNO4.
