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Molecule
1,1-Dimethylethyl 3-Acetyl-1-Azetidinecarboxylate
CAS: 870089-49-9 · C10H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870089-49-9
- Molecular Formula
- C10H17NO3
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
870089-49-9
SMILES
CC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChI Key
KRFZYPWUCOYOML-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO3/c1-7(12)8-5-11(6-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3
Names and Synonyms
- 1,1-Dimethylethyl 3-Acetyl-1-Azetidinecarboxylate Systematic Name
- 1-Azetidinecarboxylic acid, 3-acetyl-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate Synonym
- tert-Butyl 3-acetylazetidine-1-carboxylate Synonym
- 3-Acetyl-azetidine-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-3-acetyl-azetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C(=O)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-7(12)8-5-11(6-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRFZYPWUCOYOML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 1.4423000000000001 | RDKit |
| 1.4423 | RDKit | |
| Molar Refractivity | 51.97800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 199.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO3.
