(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine

C7H15NO2S — CID 58714731

IUPAC(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine
SMILESC[C@@H]1CN(S(C)(=O)=O)C[C@@H]1C
InChIInChI=1S/C7H15NO2S/c1-6-4-8(5-7(6)2)11(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7+
InChIKeyRKIKXESVXIIWJJ-KNVOCYPGSA-N
MW177.27 g/mol
LogP0.53
Rot. Bonds1

About (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine

(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine (PubChem CID 58714731) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine
PubChem CID58714731
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine
SMILESC[C@@H]1CN(S(C)(=O)=O)C[C@@H]1C
InChIInChI=1S/C7H15NO2S/c1-6-4-8(5-7(6)2)11(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7+
InChIKeyRKIKXESVXIIWJJ-KNVOCYPGSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine?
The IUPAC name of (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine (CID 58714731) is (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine.
What is the SMILES notation for (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine?
The canonical SMILES for (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine is C[C@@H]1CN(S(C)(=O)=O)C[C@@H]1C.
What is the InChIKey of (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine?
The InChIKey is RKIKXESVXIIWJJ-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-6-4-8(5-7(6)2)11(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7+.
What are the key properties of (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine?
(3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine has a molecular weight of 177.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyl-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 58714731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).