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1-Piperidinecarboxylic Acid, 4-Acetyl-, 1,1-Dimethylethyl Ester
CAS: 206989-61-9 | C12H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
206989-61-9
Molecular Formula:
C12H21NO3
Molecular Mass:
227.30 g/mol
Names and Synonyms:
1-Piperidinecarboxylic Acid, 4-Acetyl-, 1,1-Dimethylethyl Ester
1-Piperidinecarboxylic acid, 4-acetyl-, 1,1-dimethylethyl ester
1-tert-Butoxycarbonyl-4-acetylpiperidine
4-Acetyl-1-(tert-butoxycarbonyl)piperidine
N-tert-Butoxycarbonyl-4-acetylpiperidine
tert-Butyl 4-acetyl-1-piperidinecarboxylate
4-Acetylpiperidine-1-carboxylic acid tert-butyl ester
1,1-Dimethylethyl 4-acetyl-1-piperidinecarboxylate
1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]ethanone
1-Boc-4-acetylpiperidine
Identifiers:
SMILES:
CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChI:
InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 227.30 g/mol | CAS Common Chemistry |
| 227.30399999999997 g/mol | RDKit | |
| 227.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNVBBNZWMSTMAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidinecarboxylic acid, 4-acetyl-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 |
| LogP | 2.2225 | RDKit |
| Molar Refractivity | 61.212000000000046 | RDKit |
