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Molecule
Tert-Butyl 4-Oxopiperidine-1-Carboxylate
CAS: 79099-07-3 · C10H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79099-07-3
- Molecular Formula
- C10H17NO3
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
79099-07-3
SMILES
CC(C)(C)OC(=O)N1CCC(=O)CC1
InChI Key
ROUYFJUVMYHXFJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
Names and Synonyms
- Tert-Butyl 4-Oxopiperidine-1-Carboxylate Common Name
- 1-Piperidinecarboxylic acid, 4-oxo-, 1,1-dimethylethyl ester Synonym
- 1-(tert-Butoxycarbonyl)-4-piperidinone Synonym
- N-(tert-Butoxycarbonyl)-4-piperidinone Synonym
- N-(tert-Butyloxycarbonyl)-4-piperidone Synonym
- N-BOC-4-piperidone Synonym
- 1-(tert-Butoxycarbonyl)-4-piperidone Synonym
- 1-BOC-4-piperidone Synonym
- 4-Keto-1-piperidinecarboxylic acid 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-oxo-1-piperidinecarboxylate Synonym
- tert-Butyl 4-oxo-1-piperidinecarboxylate Synonym
- 4-Oxopiperidine-1-carboxylic acid tert-butyl ester Synonym
- 4-Oxo-N-Boc-piperidine Synonym
- 1-(tert-Butyloxycarbonyl)-4-piperidone Synonym
- 4-Oxo-1-(tert-butoxycarbonyl)piperidine Synonym
- 1-(tert-Butoxycarbonyl)-4-oxopiperidine Synonym
- 4-Oxopiperidine-1-carboxylic acid tert-butyl ester Synonym
- N-(tert-Butoxycarbonyl)-4-piperidone Synonym
- 1-(tert-Butyloxycarbonyl)-4-piperidinone Synonym
- 4-Oxo-1-piperidinecarboxylic acid 1,1-dimethylethyl ester Synonym
- N-(tert-Butyloxycarbonyl)piperidin-4-one Synonym
- N-Boc-piperidin-4-one Synonym
- N-Boc-4-oxopiperidine Synonym
- 1-Boc-4-oxopiperidine Synonym
- 1-Boc-piperidin-4-one Synonym
- 4-Oxopiperidin-1-carboxylic acid tert-butyl ester Synonym
- N-Boc-piperidine-4-one Synonym
- tert-Butyl 4-oxopiperidine-1-carboxylate Synonym
- tert-Butyl tert-butyl 4-oxopiperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROUYFJUVMYHXFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | tert-Butyl 4-oxopiperidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.5864 | RDKit |
| Molar Refractivity | 52.04800000000004 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO3.
