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Glycine, N-[(Phenylmethoxy)Carbonyl]-, Methyl Ester
CAS: 1212-53-9 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1212-53-9
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
Glycine, N-[(Phenylmethoxy)Carbonyl]-, Methyl Ester
Glycine, N-[(phenylmethoxy)carbonyl]-, methyl ester
Glycine, N-carboxy-, N-benzyl methyl ester
N-Benzyloxycarbonylglycine methyl ester
Methyl N-benzyloxycarbonylglycinate
(Benzyloxycarbonyl)glycine methyl ester
N-(Phenylmethoxycarbonyl)glycine methyl ester
NSC 88470
Methyl 2-[[(benzyloxy)carbonyl]amino]acetate
N-(Carbobenzyloxy)glycine methyl ester
Carbobenzyloxyglycine methyl ester
Identifiers:
SMILES:
COC(=O)CN=C(O)OCc1ccccc1
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)
Key Properties
Melting Point
111-112 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.228 g/mol | RDKit | |
| 223.084457896 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 |
| Name | Glycine, N-[(phenylmethoxy)carbonyl]-, methyl ester | 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 |
| Molar Refractivity | 58.17780000000003 | RDKit |
