(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate

C17H35NO6SSi — CID 87601278

IUPAC(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C17H35NO6SSi/c1-16(2,3)18(15(19)20)11-14(24-26(8,9)17(4,5)6)10-13(18)12-23-25(7,21)22/h13-14H,10-12H2,1-9H3/t13-,14+,18?/m1/s1
InChIKeyJLVAZYKJJZENCJ-RMAOKOMNSA-N
MW409.62 g/mol
LogP2.08
Rot. Bonds5

About (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate

(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 87601278) has the molecular formula C17H35NO6SSi and a molecular weight of 409.62 g/mol. Its IUPAC name is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID87601278
Molecular FormulaC17H35NO6SSi
Molecular Weight409.62 g/mol
Exact Mass409.20
IUPAC Name(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C17H35NO6SSi/c1-16(2,3)18(15(19)20)11-14(24-26(8,9)17(4,5)6)10-13(18)12-23-25(7,21)22/h13-14H,10-12H2,1-9H3/t13-,14+,18?/m1/s1
InChIKeyJLVAZYKJJZENCJ-RMAOKOMNSA-N
XLogP2.08
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 87601278) is (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1COS(C)(=O)=O.
What is the InChIKey of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is JLVAZYKJJZENCJ-RMAOKOMNSA-N. The full InChI is InChI=1S/C17H35NO6SSi/c1-16(2,3)18(15(19)20)11-14(24-26(8,9)17(4,5)6)10-13(18)12-23-25(7,21)22/h13-14H,10-12H2,1-9H3/t13-,14+,18?/m1/s1.
What are the key properties of (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate?
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 409.62 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87601278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).