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Molecule
N-Methyl-N-[(Phenylmethoxy)Carbonyl]Glycine
CAS: 39608-31-6 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39608-31-6
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
39608-31-6
SMILES
CN(CC(=O)O)C(=O)OCc1ccccc1
InChI Key
CBWFTZNMONHKNZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
Names and Synonyms
- N-Methyl-N-[(Phenylmethoxy)Carbonyl]Glycine Synonym
- Glycine, N-methyl-N-[(phenylmethoxy)carbonyl]- Synonym
- Sarcosine, N-carboxy-, N-benzyl ester Synonym
- N-Methyl-N-[(phenylmethoxy)carbonyl]glycine Synonym
- N-(Benzyloxycarbonyl)sarcosine Synonym
- N-Carbobenzoxysarcosine Synonym
- N-(Phenylmethoxycarbonyl)sarcosine Synonym
- N-Benzyloxycarbonyl-N-methylglycine Synonym
- Cbz-Sar-OH Synonym
- NSC 97943 Synonym
- [(Benzyloxycarbonyl)(methyl)amino]acetic acid Synonym
- 2-[(Benzyloxycarbonyl)(methyl)amino]acetic acid Synonym
- 2-[Methyl(phenylmethoxycarbonyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999998 g/mol | RDKit | |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(C(=O)OCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-12(7-10(13)14)11(15)16-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CBWFTZNMONHKNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | N-Methyl-N-[(phenylmethoxy)carbonyl]glycine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| 66.61 Ų | chempirical lib | |
| LogP | 1.3396000000000001 | RDKit |
| 1.3396 | RDKit | |
| Molar Refractivity | 56.89280000000003 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...
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.
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MW = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
