3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine

C12H23FN2O2S — CID 106640580

IUPAC3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CC(F)C2CCCN2)C1
InChIInChI=1S/C12H23FN2O2S/c1-18(16,17)15-7-3-4-10(9-15)8-11(13)12-5-2-6-14-12/h10-12,14H,2-9H2,1H3
InChIKeyBRWXRJXKFUPNOT-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.14
Rot. Bonds4

About 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine

3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine (PubChem CID 106640580) has the molecular formula C12H23FN2O2S and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine
PubChem CID106640580
Molecular FormulaC12H23FN2O2S
Molecular Weight278.39 g/mol
Exact Mass278.15
IUPAC Name3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CC(F)C2CCCN2)C1
InChIInChI=1S/C12H23FN2O2S/c1-18(16,17)15-7-3-4-10(9-15)8-11(13)12-5-2-6-14-12/h10-12,14H,2-9H2,1H3
InChIKeyBRWXRJXKFUPNOT-UHFFFAOYSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine?
The IUPAC name of 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine (CID 106640580) is 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(CC(F)C2CCCN2)C1.
What is the InChIKey of 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine?
The InChIKey is BRWXRJXKFUPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2S/c1-18(16,17)15-7-3-4-10(9-15)8-11(13)12-5-2-6-14-12/h10-12,14H,2-9H2,1H3.
What are the key properties of 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine?
3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine has a molecular weight of 278.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 106640580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).