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Molecule
Glycine, N-[(Phenylmethoxy)Carbonyl]-, Methyl Ester
CAS: 1212-53-9 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1212-53-9
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
1212-53-9
SMILES
COC(=O)CN=C(O)OCc1ccccc1
InChI Key
DZYBBBYFLOPVOL-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)
Names and Synonyms
- Glycine, N-[(Phenylmethoxy)Carbonyl]-, Methyl Ester Systematic Name
- Glycine, N-[(phenylmethoxy)carbonyl]-, methyl ester Synonym
- Glycine, N-carboxy-, N-benzyl methyl ester Synonym
- N-Benzyloxycarbonylglycine methyl ester Synonym
- Methyl N-benzyloxycarbonylglycinate Synonym
- (Benzyloxycarbonyl)glycine methyl ester Synonym
- N-(Phenylmethoxycarbonyl)glycine methyl ester Synonym
- NSC 88470 Synonym
- Methyl 2-[[(benzyloxy)carbonyl]amino]acetate Synonym
- N-(Carbobenzyloxy)glycine methyl ester Synonym
- Carbobenzyloxyglycine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Glycine, N-[(phenylmethoxy)carbonyl]-, methyl ester | CAS Common Chemistry |
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-15-10(13)7-12-11(14)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DZYBBBYFLOPVOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 1.2901999999999998 | RDKit |
| 1.2902 | RDKit | |
| Molar Refractivity | 58.17780000000003 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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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.
