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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Fluoro-D-Phenylalanine
CAS: 114873-10-8 · C14H18FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114873-10-8
- Molecular Formula
- C14H18FNO4
- Molecular Mass
- 283.30 g/mol
Identifiers
CAS Registry Number
114873-10-8
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1ccccc1F)C(=O)O
InChI Key
NTWUXBKUDXGMHV-LLVKDONJSA-N
InChI
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-2-Fluoro-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-fluoro- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine Synonym
- (R)-2-tert-Butoxycarbonylamino-3-(2-fluorophenyl)propionic acid Synonym
- (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-fluorophenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.30 g/mol | CAS Common Chemistry |
| 283.299 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTWUXBKUDXGMHV-LLVKDONJSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-D-phenylalanine | 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 | 2.5505000000000004 | RDKit |
| 2.5505 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 72.42960000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 283.121986276 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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| 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.
External Resources
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MW = 283.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18FNO4.
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N-[(1,1-Dimethylethoxy)Carbonyl]-3-Fluoro-D-Phenylalanine
CAS 114873-11-9
N-[(1,1-Dimethylethoxy)Carbonyl]-2-Fluoro-L-Phenylalanine
CAS 114873-00-6
N-[(1,1-Dimethylethoxy)Carbonyl]-3-Fluoro-L-Phenylalanine
CAS 114873-01-7
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Fluorobenzenepropanoic Acid
CAS 479064-88-5
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Fluorobenzenepropanoic Acid
CAS 479064-94-3
