2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone

C16H29FN2O3S — CID 146149300

IUPAC2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(CF)CS(=O)(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C16H29FN2O3S/c1-16(2,12-17)13-23(21,22)19-9-5-14(6-10-19)11-15(20)18-7-3-4-8-18/h14H,3-13H2,1-2H3
InChIKeySFUYFYUPWDIRDR-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.04
Rot. Bonds6

About 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 146149300) has the molecular formula C16H29FN2O3S and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID146149300
Molecular FormulaC16H29FN2O3S
Molecular Weight348.48 g/mol
Exact Mass348.19
IUPAC Name2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(CF)CS(=O)(=O)N1CCC(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C16H29FN2O3S/c1-16(2,12-17)13-23(21,22)19-9-5-14(6-10-19)11-15(20)18-7-3-4-8-18/h14H,3-13H2,1-2H3
InChIKeySFUYFYUPWDIRDR-UHFFFAOYSA-N
XLogP2.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 146149300) is 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone is CC(C)(CF)CS(=O)(=O)N1CCC(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SFUYFYUPWDIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O3S/c1-16(2,12-17)13-23(21,22)19-9-5-14(6-10-19)11-15(20)18-7-3-4-8-18/h14H,3-13H2,1-2H3.
What are the key properties of 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 348.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-2,2-dimethylpropyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 146149300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).