2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate

C17H26N2O7SSi — CID 171525718

IUPAC2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(OS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N2O7SSi/c1-28(2,3)13-12-25-17(20)18-10-8-14(9-11-18)26-27(23,24)16-7-5-4-6-15(16)19(21)22/h4-7,14H,8-13H2,1-3H3
InChIKeyXEGYJDHWZRDFLX-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.24
Rot. Bonds7

About 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate

2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 171525718) has the molecular formula C17H26N2O7SSi and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate
PubChem CID171525718
Molecular FormulaC17H26N2O7SSi
Molecular Weight430.56 g/mol
Exact Mass430.12
IUPAC Name2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N1CCC(OS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N2O7SSi/c1-28(2,3)13-12-25-17(20)18-10-8-14(9-11-18)26-27(23,24)16-7-5-4-6-15(16)19(21)22/h4-7,14H,8-13H2,1-3H3
InChIKeyXEGYJDHWZRDFLX-UHFFFAOYSA-N
XLogP3.24
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
2-trimethylsilylethyl 4-iodopiperidine-1-carboxylate
CID 22238408
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
2-trimethylsilylethyl 4-[2-(2-bromo-5-nitrophenoxy)ethyl]piperidine-1-carboxylate
CID 178001694
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
CID 2286266
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
heptyl 2-nitrobenzenesulfonate
CID 19702404
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate (CID 171525718) is 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate is C[Si](C)(C)CCOC(=O)N1CCC(OS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate?
The InChIKey is XEGYJDHWZRDFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7SSi/c1-28(2,3)13-12-25-17(20)18-10-8-14(9-11-18)26-27(23,24)16-7-5-4-6-15(16)19(21)22/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate?
2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-(2-nitrophenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 171525718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).