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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
Names and Synonyms:
N-[(Phenylmethoxy)Carbonyl]Glycine 4-Nitrophenyl Ester
Glycine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester
Glycine, N-carboxy-, N-benzyl p-nitrophenyl ester
N-[(Phenylmethoxy)carbonyl]glycine 4-nitrophenyl ester
Carbobenzoxyglycine p-nitrophenyl ester
N-Carbobenzoxyglycine p-nitrophenyl ester
p-Nitrophenyl benzyloxycarbonylglycinate
p-Nitrophenyl N-benzyloxycarbonylglycinate
Benzyloxycarbonylglycine p-nitrophenyl ester
N-(Benzyloxycarbonyl)glycine p-nitrophenyl ester
p-Nitrophenyl N-(benzyloxycarbonyl)aminoacetate
N-Carboxyglycine N-benzyl p-nitrophenyl ester
N-α-Carbobenzoxyglycine p-nitrophenyl ester
p-Nitrophenyl carbobenzoxyglycinate
p-Nitrophenyl Z-glycinate
p-Nitrophenyl (N-carbobenzoxy)glycinate
N-(Benzyloxycarbonyl)glycine 4-nitrophenyl ester
NSC 405051
(4-Nitrophenyl) 2-(phenylmethoxycarbonylamino)acetate
Identifiers:
SMILES:
O=C(CN=C(O)OCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
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)
Key Properties
Melting Point
120-122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 330.30 g/mol | CAS Common Chemistry |
| 330.2960000000001 g/mol | RDKit | |
| 330.08518616799995 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 |
| LogP | 2.631000000000001 | RDKit |
| Molar Refractivity | 84.89320000000004 | RDKit |
