(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C17H35NO6SSi — CID 87675650

IUPAC(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C17H35NO6SSi/c1-15(2,3)17(12-23-25(7,21)22)13(10-11-18(17)14(19)20)24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3,(H,19,20)/t13-,17+/m0/s1
InChIKeyCITKOJNLPRDZBW-SUMWQHHRSA-N
MW409.62 g/mol
LogP3.52
Rot. Bonds5

About (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 87675650) has the molecular formula C17H35NO6SSi and a molecular weight of 409.62 g/mol. Its IUPAC name is (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID87675650
Molecular FormulaC17H35NO6SSi
Molecular Weight409.62 g/mol
Exact Mass409.20
IUPAC Name(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)O
InChIInChI=1S/C17H35NO6SSi/c1-15(2,3)17(12-23-25(7,21)22)13(10-11-18(17)14(19)20)24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3,(H,19,20)/t13-,17+/m0/s1
InChIKeyCITKOJNLPRDZBW-SUMWQHHRSA-N
XLogP3.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.52
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 (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 87675650) is (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(COS(C)(=O)=O)[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)O.
What is the InChIKey of (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is CITKOJNLPRDZBW-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H35NO6SSi/c1-15(2,3)17(12-23-25(7,21)22)13(10-11-18(17)14(19)20)24-26(8,9)16(4,5)6/h13H,10-12H2,1-9H3,(H,19,20)/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 409.62 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87675650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).