Back to Search
(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-(Trifluoromethyl)Benzenebutanoic Acid
CAS: 269726-75-2 | C26H22F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269726-75-2
Molecular Formula:
C26H22F3NO4
Molecular Mass:
469.46 g/mol
Names and Synonyms:
(Βr)-Β-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-3-(Trifluoromethyl)Benzenebutanoic Acid
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)-, (βR)-
(βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid
Identifiers:
SMILES:
O=C(O)C[C@@H](Cc1cccc(C(F)(F)F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m1/s1
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 |
|---|
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 | 469.46 g/mol | CAS Common Chemistry |
| 469.4590000000002 g/mol | RDKit | |
| 469.15009284399997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(CC(=O)O)CC4=CC=CC(=C4)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C26H22F3NO4/c27-26(28,29)17-7-5-6-16(12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHSVTUCIAQWRSI-GOSISDBHSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.834300000000005 | RDKit |
| Molar Refractivity | 120.9256 | RDKit |
