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Molecule
N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-(Trifluoromethyl)-D-Phenylalanine
CAS: 205526-28-9 · C25H20F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 205526-28-9
- Molecular Formula
- C25H20F3NO4
- Molecular Mass
- 455.43 g/mol
Identifiers
CAS Registry Number
205526-28-9
SMILES
O=C(O)[C@@H](Cc1cccc(C(F)(F)F)c1)N=C(O)OCC1c2ccccc2-c2ccccc21
InChI Key
AJMRBDCOLBEYRZ-JOCHJYFZSA-N
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)13-22(23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
Names and Synonyms
- N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-3-(Trifluoromethyl)-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)- Synonym
- N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine Synonym
- (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.43 g/mol | CAS Common Chemistry |
| 455.4320000000002 g/mol | RDKit | |
| 455.432 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CC4=CC=CC(=C4)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)13-22(23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AJMRBDCOLBEYRZ-JOCHJYFZSA-N | CAS Common Chemistry |
| Name | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.444200000000005 | RDKit |
| 5.4442 | RDKit | |
| Molar Refractivity | 116.30860000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 455.13444278 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
180
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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 = 455.43 g/mol. Edit any field — others recompute live.
