(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid

C24H33NO6SSi — CID 87382262

IUPAC(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33NO6SSi/c1-24(2,3)33(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-18-19-17-20(31-32(4,28)29)15-16-25(19)23(26)27/h5-14,19-20H,15-18H2,1-4H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyMWQGDGXDKTWDDF-VQTJNVASSA-N
MW491.68 g/mol
LogP3.05
Rot. Bonds7

About (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid

(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid (PubChem CID 87382262) has the molecular formula C24H33NO6SSi and a molecular weight of 491.68 g/mol. Its IUPAC name is (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
PubChem CID87382262
Molecular FormulaC24H33NO6SSi
Molecular Weight491.68 g/mol
Exact Mass491.18
IUPAC Name(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33NO6SSi/c1-24(2,3)33(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-18-19-17-20(31-32(4,28)29)15-16-25(19)23(26)27/h5-14,19-20H,15-18H2,1-4H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyMWQGDGXDKTWDDF-VQTJNVASSA-N
XLogP3.05
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid (CID 87382262) is (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid is CC(C)(C)[Si](OC[C@@H]1C[C@H](OS(C)(=O)=O)CCN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
The InChIKey is MWQGDGXDKTWDDF-VQTJNVASSA-N. The full InChI is InChI=1S/C24H33NO6SSi/c1-24(2,3)33(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-18-19-17-20(31-32(4,28)29)15-16-25(19)23(26)27/h5-14,19-20H,15-18H2,1-4H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid?
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid has a molecular weight of 491.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87382262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).