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Molecule
Benzyloxycarbonylglycine
CAS: 1138-80-3 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1138-80-3
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
1138-80-3
SMILES
O=C(O)CN=C(O)OCc1ccccc1
InChI Key
CJUMAFVKTCBCJK-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
Names and Synonyms
- Benzyloxycarbonylglycine Synonym
- Glycine, N-[(phenylmethoxy)carbonyl]- Synonym
- Glycine, N-carboxy-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]glycine Synonym
- N-(Carbobenzyloxy)glycine Synonym
- Benzyloxycarbonylglycine Synonym
- N-(Carbobenzoxy)glycine Synonym
- Nα-(Benzyloxycarbonyl)glycine Synonym
- N-Carboxyglycine N-benzyl ester Synonym
- (Carbobenzyloxy)glycine Synonym
- (Carbobenzoxy)glycine Synonym
- Z-Gly-OH Synonym
- N-(α-Carbobenzoxy)glycine Synonym
- 2-(Benzyloxycarbonylamino)acetic acid Synonym
- N-(Benzyloxycarbonyl)glycine Synonym
- NSC 2526 Synonym
- [[(Benzyloxy)carbonyl]amino]acetic acid Synonym
- Z-Glycine Synonym
- 2-(Phenylmethoxycarbonylamino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CJUMAFVKTCBCJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Benzyloxycarbonylglycine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.2017999999999998 | RDKit |
| 1.2018 | RDKit | |
| Molar Refractivity | 53.797600000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| 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 = 209.20 g/mol. Edit any field — others recompute live.
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