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Molecule
1,1-Dimethylethyl 4-(Chlorosulfonyl)-1-Piperidinecarboxylate
CAS: 782501-25-1 · C10H18ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 782501-25-1
- Molecular Formula
- C10H18ClNO4S
- Molecular Mass
- 283.78 g/mol
Identifiers
CAS Registry Number
782501-25-1
SMILES
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cl)CC1
InChI Key
VJAHMDQRVLEOFG-UHFFFAOYSA-N
InChI
InChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17(11,14)15/h8H,4-7H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 4-(Chlorosulfonyl)-1-Piperidinecarboxylate Systematic Name
- 1-Piperidinecarboxylic acid, 4-(chlorosulfonyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 4-(chlorosulfonyl)-1-piperidinecarboxylate Synonym
- 4-Chlorosulfonylpiperidine-1-carboxylic acid tert-butyl ester Synonym
- tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.78 g/mol | CAS Common Chemistry |
| 283.77700000000004 g/mol | RDKit | |
| 283.777 g/mol | RDKit | |
| 283.767 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(CC1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H18ClNO4S/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17(11,14)15/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJAHMDQRVLEOFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-(chlorosulfonyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| LogP | 1.9545000000000001 | RDKit |
| 1.9545 | RDKit | |
| Molar Refractivity | 65.60180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 283.064506736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 283.78 g/mol. Edit any field — others recompute live.
