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Molecule
4-[(Methylsulfonyl)Oxy]Piperidine-1-Carboxylic Acid Tert-Butyl Ester
CAS: 141699-59-4 · C11H21NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141699-59-4
- Molecular Formula
- C11H21NO5S
- Molecular Mass
- 279.36 g/mol
Identifiers
CAS Registry Number
141699-59-4
SMILES
CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChI Key
WOEQSXAIPTXOPY-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3
Names and Synonyms
- 4-[(Methylsulfonyl)Oxy]Piperidine-1-Carboxylic Acid Tert-Butyl Ester Systematic Name
- 1-Piperidinecarboxylic acid, 4-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl ester Synonym
- 1-(tert-Butoxycarbonyl)-4-piperidinyl methanesulfonate Synonym
- tert-Butyl 4-methylsulfonyloxy-1-piperidinecarboxylate Synonym
- 1-tert-Butoxycarbonyl-4-methylsulfonyloxypiperidine Synonym
- 1-(tert-Butoxycarbonyl)-4-methanesulfonyloxypiperidine Synonym
- 1,1-Dimethylethyl 4-[(methylsulfonyl)oxy]-1-piperidinecarboxylate Synonym
- tert-Butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate Synonym
- 4-[(Methylsulfonyl)oxy]piperidine-1-carboxylic acid tert-butyl ester Synonym
- 1-Boc-4-(methylsulfonyloxy)piperidine Synonym
- tert-Butyl 4-(methylsulfonyloxy)piperidin-1-carboxylate Synonym
- 4-Methanesulfonyloxy-piperidine-1-carboxylic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.36 g/mol | CAS Common Chemistry |
| 279.35800000000006 g/mol | RDKit | |
| 279.358 g/mol | RDKit | |
| 279.351 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(OS(=O)(=O)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOEQSXAIPTXOPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | 4-[(Methylsulfonyl)oxy]piperidine-1-carboxylic acid tert-butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| LogP | 1.3621 | RDKit |
| Molar Refractivity | 66.75780000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 279.11404377200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 279.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H21NO5S.
