3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one

C12H20F3NO3S — CID 106736439

IUPAC3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO3S/c1-10(2,3)20(18,19)7-4-9(17)11(12(13,14)15)5-6-16-8-11/h16H,4-8H2,1-3H3
InChIKeyACSUAPFYIRTMIA-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.70
Rot. Bonds4

About 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one

3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 106736439) has the molecular formula C12H20F3NO3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
PubChem CID106736439
Molecular FormulaC12H20F3NO3S
Molecular Weight315.36 g/mol
Exact Mass315.11
IUPAC Name3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO3S/c1-10(2,3)20(18,19)7-4-9(17)11(12(13,14)15)5-6-16-8-11/h16H,4-8H2,1-3H3
InChIKeyACSUAPFYIRTMIA-UHFFFAOYSA-N
XLogP1.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (CID 106736439) is 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is CC(C)(C)S(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is ACSUAPFYIRTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3S/c1-10(2,3)20(18,19)7-4-9(17)11(12(13,14)15)5-6-16-8-11/h16H,4-8H2,1-3H3.
What are the key properties of 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 315.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 106736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).