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Molecule
Boc-Β-Alanine
CAS: 3303-84-2 · C8H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3303-84-2
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
3303-84-2
SMILES
CC(C)(C)OC(O)=NCCC(=O)O
InChI Key
WCFJUSRQHZPVKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
Names and Synonyms
- Boc-Β-Alanine Common Name
- β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- β-Alanine, N-carboxy-, N-tert-butyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-β-alanine Synonym
- N-(t-Butoxycarbonyl)-β-alanine Synonym
- N-[(t-Butyloxy)carbonyl]-β-alanine Synonym
- N-tert-Butoxycarbonyl-β-alanine Synonym
- N-(tert-Butyloxycarbonyl)-β-alanine Synonym
- 3-(tert-Butoxycarbonylamino)propionic acid Synonym
- BOC-β-alanine Synonym
- N-(tert-Butoxycarbonyl)-3-aminopropionic acid Synonym
- BOC-3-aminopropanoic acid Synonym
- N-Boc-β-alanine Synonym
- 3-(tert-Butoxycarbonylamino)propanoic acid Synonym
- Boc-3-aminopropionic acid Synonym
- 3-[N-(tert-Butoxycarbonyl)amino]propionic acid Synonym
- N-tert-Butoxycarbonyl-3-aminopropanoic acid Synonym
- N-Boc-3-aminopropanoic acid Synonym
- 3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999996 g/mol | RDKit | |
| 189.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WCFJUSRQHZPVKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C @ Solvent: Hexane, Ligroine | CAS Common Chemistry |
| Name | BOC-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.1902000000000001 | RDKit |
| 1.1902 | RDKit | |
| 1.25 | chempirical lib | |
| Molar Refractivity | 48.02160000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
