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Alanine N-Carboxyanhydride
CAS: 2224-52-4 | C4H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2224-52-4
Molecular Formula:
C4H5NO3
Molecular Weight:
115.08799999999998 g/mol
Names and Synonyms:
Alanine N-Carboxyanhydride
L-Alanine-N-carboxyl anhydride
(4S)-4-Methyl-1,3-oxazolidine-2,5-dione
(S)-4-Methyl-2,5-oxazolidinedione
L-Alanine N-carboxyanhydride
L-4-Methyl-2,5-oxazolidinedione
N-Carboxy-L-alanine N-carboxy anhydride
N-Carboxy-L-alanine anhydride
Alanine N-carboxyanhydride
N-Carboxyalanine anhydride
(4S)-4-Methyl-2,5-oxazolidinedione
2,5-Oxazolidinedione, 4-methyl-, (S)-
2,5-Oxazolidinedione, 4-methyl-, L-
2,5-Oxazolidinedione, 4-methyl-, (4S)-
Identifiers:
SMILES:
CC1N=C(O)OC1=O
InChI:
InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.08799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.89000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.15429999999999994 | RDKit |
| molecular_mass | 115.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C(N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=DTETYCNJKAUROO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90-92 °C None | Legacy Database |
| cas-name | Alanine N-carboxyanhydride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.617799999999995 | RDKit |
