4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one

C15H29NO3S — CID 115784270

IUPAC4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
SMILESCC(CC(=O)CC1CCCN(S(C)(=O)=O)C1)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-12(15(2,3)4)9-14(17)10-13-7-6-8-16(11-13)20(5,18)19/h12-13H,6-11H2,1-5H3
InChIKeyFWEKWITWDDLAKH-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.69
Rot. Bonds5

About 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one

4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one (PubChem CID 115784270) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
PubChem CID115784270
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
SMILESCC(CC(=O)CC1CCCN(S(C)(=O)=O)C1)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-12(15(2,3)4)9-14(17)10-13-7-6-8-16(11-13)20(5,18)19/h12-13H,6-11H2,1-5H3
InChIKeyFWEKWITWDDLAKH-UHFFFAOYSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
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
1-(butan-2-ylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116556123
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
3-amino-5-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 116553484
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine
CID 105010999
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79610749
3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116746747
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one (CID 115784270) is 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one is CC(CC(=O)CC1CCCN(S(C)(=O)=O)C1)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one?
The InChIKey is FWEKWITWDDLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-12(15(2,3)4)9-14(17)10-13-7-6-8-16(11-13)20(5,18)19/h12-13H,6-11H2,1-5H3.
What are the key properties of 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one?
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one has a molecular weight of 303.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one is sourced from PubChem (CID 115784270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).