3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine

C16H30F2N2O2S — CID 167287004

IUPAC3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine
SMILESCC(C)C1CNC(CC(C)C2CCCN(S(C)(=O)=O)C2)C1(F)F
InChIInChI=1S/C16H30F2N2O2S/c1-11(2)14-9-19-15(16(14,17)18)8-12(3)13-6-5-7-20(10-13)23(4,21)22/h11-15,19H,5-10H2,1-4H3
InChIKeyNZRIEZJLWHDPHU-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.56
Rot. Bonds5

About 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine

3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine (PubChem CID 167287004) has the molecular formula C16H30F2N2O2S and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine
PubChem CID167287004
Molecular FormulaC16H30F2N2O2S
Molecular Weight352.49 g/mol
Exact Mass352.20
IUPAC Name3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine
SMILESCC(C)C1CNC(CC(C)C2CCCN(S(C)(=O)=O)C2)C1(F)F
InChIInChI=1S/C16H30F2N2O2S/c1-11(2)14-9-19-15(16(14,17)18)8-12(3)13-6-5-7-20(10-13)23(4,21)22/h11-15,19H,5-10H2,1-4H3
InChIKeyNZRIEZJLWHDPHU-UHFFFAOYSA-N
XLogP2.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine (CID 167287004) is 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine is CC(C)C1CNC(CC(C)C2CCCN(S(C)(=O)=O)C2)C1(F)F.
What is the InChIKey of 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine?
The InChIKey is NZRIEZJLWHDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2O2S/c1-11(2)14-9-19-15(16(14,17)18)8-12(3)13-6-5-7-20(10-13)23(4,21)22/h11-15,19H,5-10H2,1-4H3.
What are the key properties of 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine?
3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine has a molecular weight of 352.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-difluoro-4-propan-2-ylpyrrolidin-2-yl)propan-2-yl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 167287004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).