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(2S)-1-(Benzyloxycarbonyl)Azetidine-2-Carboxylic Acid
CAS: 25654-52-8 | C12H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25654-52-8
Molecular Formula:
C12H13NO4
Molecular Mass:
235.24 g/mol
Names and Synonyms:
(2S)-1-(Benzyloxycarbonyl)Azetidine-2-Carboxylic Acid
1,2-Azetidinedicarboxylic acid, 1-(phenylmethyl) ester, (2S)-
1,2-Azetidinedicarboxylic acid, 1-benzyl ester, L-(-)-
1,2-Azetidinedicarboxylic acid, 1-(phenylmethyl) ester, (S)-
(2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid
(S)-N-(Benzyloxycarbonyl)azetidine-2-carboxylic acid
L-Cbz-Azetidine-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1CCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C12H13NO4/c14-11(15)10-6-7-13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 235.24 g/mol | CAS Common Chemistry |
| 235.23900000000003 g/mol | RDKit | |
| 235.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)OCC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO4/c14-11(15)10-6-7-13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUWBMOQXJOJWBF-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (2S)-1-(Benzyloxycarbonyl)azetidine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 1.4821000000000002 | RDKit |
| Molar Refractivity | 59.37380000000003 | RDKit |
