1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

C17H25NO4S — CID 94822355

IUPAC1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H25NO4S/c1-14-5-3-11-18(13-14)17(19)6-4-12-22-15-7-9-16(10-8-15)23(2,20)21/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1
InChIKeyRGDIBTMFYQCIGG-CQSZACIVSA-N
MW339.46 g/mol
LogP2.51
Rot. Bonds6

About 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 94822355) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID94822355
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H25NO4S/c1-14-5-3-11-18(13-14)17(19)6-4-12-22-15-7-9-16(10-8-15)23(2,20)21/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1
InChIKeyRGDIBTMFYQCIGG-CQSZACIVSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
N-(4-ethoxyphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144892
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
4-(4-methoxyphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119487644

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (CID 94822355) is 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is C[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is RGDIBTMFYQCIGG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-14-5-3-11-18(13-14)17(19)6-4-12-22-15-7-9-16(10-8-15)23(2,20)21/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 339.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 94822355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).