4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one

C14H25NO3S — CID 79060746

IUPAC4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1(N2CCCC2)CCCC1
InChIInChI=1S/C14H25NO3S/c1-19(17,18)12-6-7-13(16)14(8-2-3-9-14)15-10-4-5-11-15/h2-12H2,1H3
InChIKeyZYYDZGRBDAOIGG-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.79
Rot. Bonds6

About 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one

4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one (PubChem CID 79060746) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one
PubChem CID79060746
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1(N2CCCC2)CCCC1
InChIInChI=1S/C14H25NO3S/c1-19(17,18)12-6-7-13(16)14(8-2-3-9-14)15-10-4-5-11-15/h2-12H2,1H3
InChIKeyZYYDZGRBDAOIGG-UHFFFAOYSA-N
XLogP1.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one (CID 79060746) is 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one is CS(=O)(=O)CCCC(=O)C1(N2CCCC2)CCCC1.
What is the InChIKey of 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one?
The InChIKey is ZYYDZGRBDAOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-19(17,18)12-6-7-13(16)14(8-2-3-9-14)15-10-4-5-11-15/h2-12H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one?
4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one has a molecular weight of 287.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)butan-1-one is sourced from PubChem (CID 79060746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).