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Molecule
N-[(Phenylmethoxy)Carbonyl]Glycine 4-Nitrophenyl Ester
CAS: 1738-86-9 · C16H14N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1738-86-9
- Molecular Formula
- C16H14N2O6
- Molecular Mass
- 330.30 g/mol
Identifiers
CAS Registry Number
1738-86-9
SMILES
O=C(CN=C(O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChI Key
LHFNPUGRSYOPLF-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20)
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]Glycine 4-Nitrophenyl Ester Synonym
- Glycine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester Synonym
- Glycine, N-carboxy-, N-benzyl p-nitrophenyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]glycine 4-nitrophenyl ester Synonym
- Carbobenzoxyglycine p-nitrophenyl ester Synonym
- N-Carbobenzoxyglycine p-nitrophenyl ester Synonym
- p-Nitrophenyl benzyloxycarbonylglycinate Synonym
- p-Nitrophenyl N-benzyloxycarbonylglycinate Synonym
- Benzyloxycarbonylglycine p-nitrophenyl ester Synonym
- N-(Benzyloxycarbonyl)glycine p-nitrophenyl ester Synonym
- p-Nitrophenyl N-(benzyloxycarbonyl)aminoacetate Synonym
- N-Carboxyglycine N-benzyl p-nitrophenyl ester Synonym
- N-α-Carbobenzoxyglycine p-nitrophenyl ester Synonym
- p-Nitrophenyl carbobenzoxyglycinate Synonym
- p-Nitrophenyl Z-glycinate Synonym
- p-Nitrophenyl (N-carbobenzoxy)glycinate Synonym
- N-(Benzyloxycarbonyl)glycine 4-nitrophenyl ester Synonym
- NSC 405051 Synonym
- (4-Nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.30 g/mol | CAS Common Chemistry |
| 330.2960000000001 g/mol | RDKit | |
| 330.296 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCC(=O)OC2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O6/c19-15(24-14-8-6-13(7-9-14)18(21)22)10-17-16(20)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LHFNPUGRSYOPLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]glycine 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.26000000000002 Ų | RDKit |
| 111.26 Ų | RDKit | |
| 106.42 Ų | chempirical lib | |
| LogP | 2.631000000000001 | RDKit |
| 2.631 | RDKit | |
| Molar Refractivity | 84.89320000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 330.08518616799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 330.30 g/mol. Edit any field — others recompute live.
