(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one

C11H21NO4S — CID 95191999

IUPAC(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@H](C)S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-4-16-10-6-5-7-12(8-10)11(13)9(2)17(3,14)15/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyQHZPLAZRXBDJTA-VHSXEESVSA-N
MW263.36 g/mol
LogP0.45
Rot. Bonds4

About (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one

(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 95191999) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID95191999
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCCO[C@@H]1CCCN(C(=O)[C@H](C)S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-4-16-10-6-5-7-12(8-10)11(13)9(2)17(3,14)15/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyQHZPLAZRXBDJTA-VHSXEESVSA-N
XLogP0.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954
1-(3-ethoxypiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 54989916
3-(3-ethoxypiperidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76926876
3-amino-1-(3-ethoxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106112639
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649
1-(3-ethoxypiperidin-1-yl)prop-2-yn-1-one
CID 130611611
1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone
CID 47737118
2-(cyclopropylmethylamino)-1-(3-ethoxypiperidin-1-yl)ethanone
CID 54990051
N-[1-(3-ethoxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 47735927
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
1-(3-ethoxypiperidin-1-yl)-3-sulfanylpropan-1-one
CID 107026169

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one (CID 95191999) is (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one is CCO[C@@H]1CCCN(C(=O)[C@H](C)S(C)(=O)=O)C1.
What is the InChIKey of (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is QHZPLAZRXBDJTA-VHSXEESVSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-16-10-6-5-7-12(8-10)11(13)9(2)17(3,14)15/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one?
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 263.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 95191999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).