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Molecule
Tert-Butyl 3-Oxoazetidine-1-Carboxylate
CAS: 398489-26-4 · C8H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 398489-26-4
- Molecular Formula
- C8H13NO3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
398489-26-4
SMILES
CC(C)(C)OC(=O)N1CC(=O)C1
InChI Key
VMKIXWAFFVLJCK-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3
Names and Synonyms
- Tert-Butyl 3-Oxoazetidine-1-Carboxylate Synonym
- 1-Azetidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester Synonym
- 3-Oxoazetidine-1-carboxylic acid tert-butyl ester Synonym
- 1-tert-Butoxycarbonyl-3-azetidinone Synonym
- tert-Butyl 3-oxoazetidine-1-carboxylate Synonym
- 1-(tert-Butoxycarbonyl)-3-oxoazetidine Synonym
- 3-Oxoazetidine-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-3-oxoazetidine Synonym
- 1-Boc-azetidin-3-one Synonym
- N-Boc-azetidin-3-one Synonym
- 3-Boc-azetidinone Synonym
- N-(tert-Butoxycarbonyl)-3-oxoazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.196 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMKIXWAFFVLJCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 3-oxoazetidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 0.8062 | RDKit |
| Molar Refractivity | 42.81400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.089543276 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 = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO3.
