1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol

C11H20F3NO3S — CID 136528436

IUPAC1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)CCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NO3S/c1-9(2,3)5-7-19(17,18)15-6-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3
InChIKeySZWALZFTHLDQPL-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.75
Rot. Bonds3

About 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol

1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 136528436) has the molecular formula C11H20F3NO3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID136528436
Molecular FormulaC11H20F3NO3S
Molecular Weight303.35 g/mol
Exact Mass303.11
IUPAC Name1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)(C)CCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H20F3NO3S/c1-9(2,3)5-7-19(17,18)15-6-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3
InChIKeySZWALZFTHLDQPL-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol (CID 136528436) is 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)(C)CCS(=O)(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is SZWALZFTHLDQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3S/c1-9(2,3)5-7-19(17,18)15-6-4-10(16,8-15)11(12,13)14/h16H,4-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol?
1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 303.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 136528436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).