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1-Benzyloxycarbonylazetidine-3-Carboxylic Acid
CAS: 97628-92-7 | C12H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97628-92-7
Molecular Formula:
C12H13NO4
Molecular Mass:
235.24 g/mol
Names and Synonyms:
1-Benzyloxycarbonylazetidine-3-Carboxylic Acid
1,3-Azetidinedicarboxylic acid, 1-(phenylmethyl) ester
1-Benzyloxycarbonylazetidine-3-carboxylic acid
3-Hydroxymethylazetidine-1-carboxylic acid benzyl ester
N-Carbobenzyloxyazetidine-3-carboxylic acid
Azetidine-1,3-dicarboxylic acid monobenzyl ester
1-Phenylmethoxycarbonylazetidine-3-carboxylic acid
Benzyl 3-carboxyazetidine-1-carboxylate
Identifiers:
SMILES:
O=C(O)C1CN(C(=O)OCc2ccccc2)C1
InChI:
InChI=1S/C12H13NO4/c14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 |
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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 |
| 235.239 g/mol | RDKit | |
| 235.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CN(C(=O)OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO4/c14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PVJPBKZGIUAESY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyloxycarbonylazetidine-3-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 | 1.3396000000000001 | RDKit |
| Molar Refractivity | 59.32580000000003 | RDKit |
