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Molecule
N-Benzyloxycarbonyl-Dl-Serine
CAS: 2768-56-1 · C11H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2768-56-1
- Molecular Formula
- C11H13NO5
- Molecular Mass
- 239.23 g/mol
Identifiers
CAS Registry Number
2768-56-1
SMILES
O=C(O)C(CO)N=C(O)OCc1ccccc1
InChI Key
GNIDSOFZAKMQAO-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)
Names and Synonyms
- N-Benzyloxycarbonyl-Dl-Serine Common Name
- 2-Benzyloxycarbonylamino-3-hydroxy-propionic acid Synonym
- Serine, N-[(phenylmethoxy)carbonyl]- Synonym
- Serine, N-carboxy-, N-benzyl ester, DL- Synonym
- DL-Serine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]serine Synonym
- N-Carbobenzoxy-DL-serine Synonym
- N-Benzyloxycarbonyl-DL-serine Synonym
- N-Carbobenzyloxy-DL-serine Synonym
- NSC 118530 Synonym
- NSC 22029 Synonym
- 3-Hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid Synonym
- 2-[[(Benzyloxy)carbonyl]amino]-3-hydroxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.23 g/mol | CAS Common Chemistry |
| 239.22700000000003 g/mol | RDKit | |
| 239.227 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)OCC=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GNIDSOFZAKMQAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | N-Benzyloxycarbonyl-DL-serine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 0.5626999999999998 | RDKit |
| 0.5627 | RDKit | |
| Molar Refractivity | 59.80440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 239.079372516 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 = 239.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO5.
