Back to Search
Molecule
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
Identifiers
CAS Registry Number
206989-61-9
SMILES
CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChI Key
HNVBBNZWMSTMAZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Piperidinecarboxylic Acid, 4-Acetyl-, 1,1-Dimethylethyl Ester Synonym
- 1-Piperidinecarboxylic acid, 4-acetyl-, 1,1-dimethylethyl ester Synonym
- 1-tert-Butoxycarbonyl-4-acetylpiperidine Synonym
- 4-Acetyl-1-(tert-butoxycarbonyl)piperidine Synonym
- N-tert-Butoxycarbonyl-4-acetylpiperidine Synonym
- tert-Butyl 4-acetyl-1-piperidinecarboxylate Synonym
- 4-Acetylpiperidine-1-carboxylic acid tert-butyl ester Synonym
- 1,1-Dimethylethyl 4-acetyl-1-piperidinecarboxylate Synonym
- 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]ethanone Synonym
- 1-Boc-4-acetylpiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.30 g/mol | CAS Common Chemistry |
| 227.30399999999997 g/mol | RDKit | |
| 227.304 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 2.2225 | RDKit |
| Molar Refractivity | 61.212000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 227.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 227.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H21NO3.
