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1-Tert-Butyl 3-Methyl Azetidine-1,3-Dicarboxylate
CAS: 610791-05-4 | C10H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610791-05-4
Molecular Formula:
C10H17NO4
Molecular Mass:
215.25 g/mol
Names and Synonyms:
1-Tert-Butyl 3-Methyl Azetidine-1,3-Dicarboxylate
1,3-Azetidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl ester
Methyl 1-(tert-butyloxycarbonyl)azetidine-3-carboxylate
1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate
Methyl 1-tert-butoxycarbonyl-azetidine-3-carboxylate
1-O-tert-Butyl 3-O-methyl azetidine-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3
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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3
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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 | 215.25 g/mol | CAS Common Chemistry |
| 215.24899999999997 g/mol | RDKit | |
| 215.115758024 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C(=O)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-5-7(6-11)8(12)14-4/h7H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SECFRXGVLMVUPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.0263 | RDKit |
| Molar Refractivity | 53.31300000000004 | RDKit |
