methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate

C25H43NO5SSi — CID 11016537

IUPACmethyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H43NO5SSi/c1-19(2)33(20(3)4,21(5)6)31-24-14-11-16-26(17-15-25(27)30-7)23(24)18-32(28,29)22-12-9-8-10-13-22/h8-10,12-13,19-21,23-24H,11,14-18H2,1-7H3/t23-,24+/m0/s1
InChIKeyVENMIMGTXMBBMP-BJKOFHAPSA-N
MW497.77 g/mol
LogP5.05
Rot. Bonds11

About methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate

methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate (PubChem CID 11016537) has the molecular formula C25H43NO5SSi and a molecular weight of 497.77 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate
PubChem CID11016537
Molecular FormulaC25H43NO5SSi
Molecular Weight497.77 g/mol
Exact Mass497.26
IUPAC Namemethyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H43NO5SSi/c1-19(2)33(20(3)4,21(5)6)31-24-14-11-16-26(17-15-25(27)30-7)23(24)18-32(28,29)22-12-9-8-10-13-22/h8-10,12-13,19-21,23-24H,11,14-18H2,1-7H3/t23-,24+/m0/s1
InChIKeyVENMIMGTXMBBMP-BJKOFHAPSA-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 methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate (CID 11016537) is methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate is COC(=O)CCN1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate?
The InChIKey is VENMIMGTXMBBMP-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H43NO5SSi/c1-19(2)33(20(3)4,21(5)6)31-24-14-11-16-26(17-15-25(27)30-7)23(24)18-32(28,29)22-12-9-8-10-13-22/h8-10,12-13,19-21,23-24H,11,14-18H2,1-7H3/t23-,24+/m0/s1.
What are the key properties of methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate?
methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate 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 methyl 3-[(2R,3R)-2-(benzenesulfonylmethyl)-3-tri(propan-2-yl)silyloxypiperidin-1-yl]propanoate is sourced from PubChem (CID 11016537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).