3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine

C16H33NO2S — CID 71289870

IUPAC3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine
SMILESCCC(C)(C)CC1CNCC1CS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C16H33NO2S/c1-7-15(3,4)9-13-10-17-11-14(13)12-20(18,19)16(5,6)8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyTZJWUNKBHLPDRM-UHFFFAOYSA-N
MW303.51 g/mol
LogP3.25
Rot. Bonds7

About 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine

3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine (PubChem CID 71289870) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine
PubChem CID71289870
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Name3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine
SMILESCCC(C)(C)CC1CNCC1CS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C16H33NO2S/c1-7-15(3,4)9-13-10-17-11-14(13)12-20(18,19)16(5,6)8-2/h13-14,17H,7-12H2,1-6H3
InChIKeyTZJWUNKBHLPDRM-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine?
The IUPAC name of 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine (CID 71289870) is 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine.
What is the SMILES notation for 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine?
The canonical SMILES for 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine is CCC(C)(C)CC1CNCC1CS(=O)(=O)C(C)(C)CC.
What is the InChIKey of 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine?
The InChIKey is TZJWUNKBHLPDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2S/c1-7-15(3,4)9-13-10-17-11-14(13)12-20(18,19)16(5,6)8-2/h13-14,17H,7-12H2,1-6H3.
What are the key properties of 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine?
3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine has a molecular weight of 303.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutyl)-4-(2-methylbutan-2-ylsulfonylmethyl)pyrrolidine is sourced from PubChem (CID 71289870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).