2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

C23H31NO6SSi — CID 87246820

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OCC1CC(OS(C)(=O)=O)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO6SSi/c1-23(2,3)32(20-11-7-5-8-12-20,21-13-9-6-10-14-21)29-17-18-15-19(30-31(4,27)28)16-24(18)22(25)26/h5-14,18-19H,15-17H2,1-4H3,(H,25,26)
InChIKeyXKUIYDHVVFEDST-UHFFFAOYSA-N
MW477.66 g/mol
LogP2.66
Rot. Bonds7

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87246820) has the molecular formula C23H31NO6SSi and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87246820
Molecular FormulaC23H31NO6SSi
Molecular Weight477.66 g/mol
Exact Mass477.16
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](OCC1CC(OS(C)(=O)=O)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO6SSi/c1-23(2,3)32(20-11-7-5-8-12-20,21-13-9-6-10-14-21)29-17-18-15-19(30-31(4,27)28)16-24(18)22(25)26/h5-14,18-19H,15-17H2,1-4H3,(H,25,26)
InChIKeyXKUIYDHVVFEDST-UHFFFAOYSA-N
XLogP2.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 52.66
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 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87246820) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)[Si](OCC1CC(OS(C)(=O)=O)CN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is XKUIYDHVVFEDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6SSi/c1-23(2,3)32(20-11-7-5-8-12-20,21-13-9-6-10-14-21)29-17-18-15-19(30-31(4,27)28)16-24(18)22(25)26/h5-14,18-19H,15-17H2,1-4H3,(H,25,26).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 477.66 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).