4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one

C13H25NO3S — CID 79611561

IUPAC4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)8-11-6-5-7-14(10-11)18(4,16)17/h11H,5-10H2,1-4H3
InChIKeyNDGPQEYJAWZZAI-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.05
Rot. Bonds4

About 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one

4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (PubChem CID 79611561) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
PubChem CID79611561
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCC(C)(C)CC(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)8-11-6-5-7-14(10-11)18(4,16)17/h11H,5-10H2,1-4H3
InChIKeyNDGPQEYJAWZZAI-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
4-(tert-butylamino)-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116557871
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79610749
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116556123
3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116746747
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The IUPAC name of 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (CID 79611561) is 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The canonical SMILES for 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is CC(C)(C)CC(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The InChIKey is NDGPQEYJAWZZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2,3)9-12(15)8-11-6-5-7-14(10-11)18(4,16)17/h11H,5-10H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one has a molecular weight of 275.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is sourced from PubChem (CID 79611561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).