ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate

C25H43NO5SSi — CID 11237320

IUPACethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H43NO5SSi/c1-8-30-25(27)17-26-16-12-15-24(31-33(19(2)3,20(4)5)21(6)7)23(26)18-32(28,29)22-13-10-9-11-14-22/h9-11,13-14,19-21,23-24H,8,12,15-18H2,1-7H3/t23-,24-/m1/s1
InChIKeyXLFLDUIIOFACNP-DNQXCXABSA-N
MW497.77 g/mol
LogP5.05
Rot. Bonds11

About ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate

ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate (PubChem CID 11237320) has the molecular formula C25H43NO5SSi and a molecular weight of 497.77 g/mol. Its IUPAC name is ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate
PubChem CID11237320
Molecular FormulaC25H43NO5SSi
Molecular Weight497.77 g/mol
Exact Mass497.26
IUPAC Nameethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H43NO5SSi/c1-8-30-25(27)17-26-16-12-15-24(31-33(19(2)3,20(4)5)21(6)7)23(26)18-32(28,29)22-13-10-9-11-14-22/h9-11,13-14,19-21,23-24H,8,12,15-18H2,1-7H3/t23-,24-/m1/s1
InChIKeyXLFLDUIIOFACNP-DNQXCXABSA-N
XLogP5.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate (CID 11237320) is ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate is CCOC(=O)CN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate?
The InChIKey is XLFLDUIIOFACNP-DNQXCXABSA-N. The full InChI is InChI=1S/C25H43NO5SSi/c1-8-30-25(27)17-26-16-12-15-24(31-33(19(2)3,20(4)5)21(6)7)23(26)18-32(28,29)22-13-10-9-11-14-22/h9-11,13-14,19-21,23-24H,8,12,15-18H2,1-7H3/t23-,24-/m1/s1.
What are the key properties of ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate?
ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate has a molecular weight of 497.77 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]acetate is sourced from PubChem (CID 11237320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).