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Molecule
1-Benzyloxycarbonylazetidine-3-Carboxylic Acid
CAS: 97628-92-7 · C12H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97628-92-7
- Molecular Formula
- C12H13NO4
- Molecular Mass
- 235.24 g/mol
Identifiers
CAS Registry Number
97628-92-7
SMILES
O=C(O)C1CN(C(=O)OCc2ccccc2)C1
InChI Key
PVJPBKZGIUAESY-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Benzyloxycarbonylazetidine-3-Carboxylic Acid Systematic Name
- 1,3-Azetidinedicarboxylic acid, 1-(phenylmethyl) ester Synonym
- 1-Benzyloxycarbonylazetidine-3-carboxylic acid Synonym
- 3-Hydroxymethylazetidine-1-carboxylic acid benzyl ester Synonym
- N-Carbobenzyloxyazetidine-3-carboxylic acid Synonym
- Azetidine-1,3-dicarboxylic acid monobenzyl ester Synonym
- 1-Phenylmethoxycarbonylazetidine-3-carboxylic acid Synonym
- Benzyl 3-carboxyazetidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.24 g/mol | CAS Common Chemistry |
| 235.239 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 |
| 66.61 Ų | chempirical lib | |
| LogP | 1.3396000000000001 | RDKit |
| 1.3396 | RDKit | |
| 1.25 | chempirical lib | |
| Molar Refractivity | 59.32580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 235.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 235.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO4.
