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

C13H27NO6SSi — CID 87582104

IUPAC(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C13H27NO6SSi/c1-13(2,3)22(5,6)19-9-10-7-11(20-21(4,17)18)8-14(10)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyKLVPRXDFKIEEIR-WDEREUQCSA-N
MW353.51 g/mol
LogP2.11
Rot. Bonds5

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

(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (PubChem CID 87582104) has the molecular formula C13H27NO6SSi and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
PubChem CID87582104
Molecular FormulaC13H27NO6SSi
Molecular Weight353.51 g/mol
Exact Mass353.13
IUPAC Name(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C13H27NO6SSi/c1-13(2,3)22(5,6)19-9-10-7-11(20-21(4,17)18)8-14(10)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyKLVPRXDFKIEEIR-WDEREUQCSA-N
XLogP2.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.11
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(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid (CID 87582104) is (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
The InChIKey is KLVPRXDFKIEEIR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H27NO6SSi/c1-13(2,3)22(5,6)19-9-10-7-11(20-21(4,17)18)8-14(10)12(15)16/h10-11H,7-9H2,1-6H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid has a molecular weight of 353.51 g/mol, XLogP of 2.11, 5 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(dimethyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).