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

C13H25NO4S — CID 116746747

IUPAC3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCCC(C)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO4S/c1-5-13(2,18-3)12(15)9-11-7-6-8-14(10-11)19(4,16)17/h11H,5-10H2,1-4H3
InChIKeyUOWNOKOBAHTNQP-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.43
Rot. Bonds6

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

3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (PubChem CID 116746747) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
PubChem CID116746747
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
SMILESCCC(C)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO4S/c1-5-13(2,18-3)12(15)9-11-7-6-8-14(10-11)19(4,16)17/h11H,5-10H2,1-4H3
InChIKeyUOWNOKOBAHTNQP-UHFFFAOYSA-N
XLogP1.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630
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
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]pentan-3-amine
CID 79613127

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one (CID 116746747) is 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is CCC(C)(OC)C(=O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
The InChIKey is UOWNOKOBAHTNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-5-13(2,18-3)12(15)9-11-7-6-8-14(10-11)19(4,16)17/h11H,5-10H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one?
3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one has a molecular weight of 291.41 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one is sourced from PubChem (CID 116746747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).