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Molecule
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
CAS: 218608-98-1 · C15H20FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 218608-98-1
- Molecular Formula
- C15H20FNO4
- Molecular Mass
- 297.33 g/mol
Identifiers
CAS Registry Number
218608-98-1
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccccc1F
InChI Key
PUMMDCKRQRQFAD-LLVKDONJSA-N
InChI
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid Synonym
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-, (βR)- Synonym
- (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid Synonym
- (3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid Synonym
- (R)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid Synonym
- (3R)-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.33 g/mol | CAS Common Chemistry |
| 297.32599999999996 g/mol | RDKit | |
| 297.326 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUMMDCKRQRQFAD-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.9406000000000008 | RDKit |
| 2.9406 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 77.04660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 297.13763634 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
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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 = 297.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20FNO4.
