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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
Names and Synonyms:
1,1-Dimethylethyl 4-(Chlorosulfonyl)-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 4-(chlorosulfonyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 4-(chlorosulfonyl)-1-piperidinecarboxylate
4-Chlorosulfonylpiperidine-1-carboxylic acid tert-butyl ester
tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)Cl)CC1
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
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 | 283.78 g/mol | CAS Common Chemistry |
| 283.77700000000004 g/mol | RDKit | |
| 283.064506736 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.60180000000004 | RDKit |
