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Molecule
Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Fluorobenzenepropanoic Acid
CAS: 284493-59-0 · C14H18FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 284493-59-0
- Molecular Formula
- C14H18FNO4
- Molecular Mass
- 283.30 g/mol
Identifiers
CAS Registry Number
284493-59-0
SMILES
CC(C)(C)OC(O)=NC(CC(=O)O)c1cccc(F)c1
InChI Key
IQPQPXUDXQDVMK-UHFFFAOYSA-N
InChI
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
Names and Synonyms
- Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Fluorobenzenepropanoic Acid Systematic Name
- Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3-fluoro- Synonym
- β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid Synonym
- 3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid Synonym
- 3-[[(tert-Butoxy)carbonyl]amino]-3-(3-fluorophenyl)propanoic acid 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=1C=CC=C(F)C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=IQPQPXUDXQDVMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5-114.2 °C | CAS Common Chemistry |
| Name | β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenepropanoic acid | 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 | 3.0706000000000016 | RDKit |
| 3.0706 | RDKit | |
| Molar Refractivity | 72.29560000000004 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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| 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.
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]-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
