3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one

C14H27NO4S — CID 116747630

IUPAC3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCCC(CC)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H27NO4S/c1-5-14(6-2,19-3)13(16)10-12-8-7-9-15(11-12)20(4,17)18/h12H,5-11H2,1-4H3
InChIKeyQAQLDLCNCXXPPD-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.82
Rot. Bonds7

About 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one

3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (PubChem CID 116747630) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
PubChem CID116747630
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCCC(CC)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H27NO4S/c1-5-14(6-2,19-3)13(16)10-12-8-7-9-15(11-12)20(4,17)18/h12H,5-11H2,1-4H3
InChIKeyQAQLDLCNCXXPPD-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116746747
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79610749
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116748724
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 79609547

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The IUPAC name of 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (CID 116747630) is 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.
What is the SMILES notation for 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The canonical SMILES for 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is CCC(CC)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The InChIKey is QAQLDLCNCXXPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-5-14(6-2,19-3)13(16)10-12-8-7-9-15(11-12)20(4,17)18/h12H,5-11H2,1-4H3.
What are the key properties of 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one has a molecular weight of 305.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is sourced from PubChem (CID 116747630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).