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Molecule
N-(Benzyloxycarbonyl)-Β-Alanine
CAS: 2304-94-1 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2304-94-1
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
2304-94-1
SMILES
O=C(O)CCN=C(O)OCc1ccccc1
InChI Key
GEVGRLPYQJTKKS-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
Names and Synonyms
- N-(Benzyloxycarbonyl)-Β-Alanine Common Name
- β-Alanine, N-[(phenylmethoxy)carbonyl]- Synonym
- β-Alanine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-β-alanine Synonym
- N-(Benzyloxycarbonyl)-β-alanine Synonym
- Carbobenzoxy-β-alanine Synonym
- N-Carbobenzoxy-β-alanine Synonym
- N-Carbobenzyloxy-β-alanine Synonym
- N-CBZ-β-alanine Synonym
- 3-(Benzyloxycarbonylamino)propionic acid Synonym
- NSC 17161 Synonym
- NSC 28943 Synonym
- NSC 657842 Synonym
- 3-(Benzyloxycarbonylamino)propanoic acid Synonym
- 3-[N-(Benzyloxycarbonyl)amino]propionic acid Synonym
- N-Carbobenzoyl-β-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GEVGRLPYQJTKKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.5918999999999999 | RDKit |
| 1.5919 | RDKit | |
| Molar Refractivity | 58.41460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
