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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3,4-Difluorobenzenebutanoic Acid
CAS: 270063-54-2 | C15H19F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270063-54-2
Molecular Formula:
C15H19F2NO4
Molecular Mass:
315.32 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3,4-Difluorobenzenebutanoic Acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-difluoro-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(F)c(F)c1
InChI:
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 315.32 g/mol | CAS Common Chemistry |
| 315.316 g/mol | RDKit | |
| 315.128214528 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XZGBRONJONQTTA-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3,4-difluorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 3.0797000000000008 | RDKit |
| Molar Refractivity | 77.00460000000004 | RDKit |
