4-(2-Cyanophenylsulfonyl)piperidine-1-carboxylic acid tert-butyl ester
Basic information
- CAS
887589-92-6- Standard SMILES
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C#N)CC1- InChIKey
NVSHISLFEZMWSB-UHFFFAOYSA-N- Molecular formula
- C17H22N2O4S
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.13002836
Names & identifiers
- Preferred name
- 4-(2-Cyanophenylsulfonyl)piperidine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
- English name
- 4-(2-Cyano-benzenesulfonyl)-piperidine-1-carboxylic acid tert-butyl ester
- Molecular formula
- C17H22N2O4S
- Molecular weight
- 350.43
Names & synonyms
887589-92-64-(2-cyanophenylsulfonyl)piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylateDTXSID70695326tert-Butyl 4-(2-cyanobenzene-1-sulfonyl)piperidine-1-carboxylate4-(2-Cyano-benzenesulfonyl)-piperidine-1-carboxylic acid tert-butyl ester1-Piperidinecarboxylic acid, 4-[(2-cyanophenyl)sulfonyl]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
887589-92-6- PubChem CID
- 53404123
- DTXSID
DTXSID70695326
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Boiling point
- 542.5 · 542.5±50.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -3.37 · -3.37±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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