2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one

C12H24N2O4S — CID 54989954

IUPAC2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCOC1CCCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O4S/c1-3-18-10-5-4-7-14(9-10)12(15)11(13)6-8-19(2,16)17/h10-11H,3-9,13H2,1-2H3
InChIKeyBDQNRWVBKWFZRI-UHFFFAOYSA-N
MW292.40 g/mol
LogP-0.22
Rot. Bonds6

About 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 54989954) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID54989954
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCCOC1CCCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H24N2O4S/c1-3-18-10-5-4-7-14(9-10)12(15)11(13)6-8-19(2,16)17/h10-11H,3-9,13H2,1-2H3
InChIKeyBDQNRWVBKWFZRI-UHFFFAOYSA-N
XLogP-0.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
2-amino-4-methoxy-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 62473426
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
3-amino-1-(3-ethoxypiperidin-1-yl)-2-methoxypropan-1-one
CID 106112639
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
3-(3-ethoxypiperidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76926876
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792
1-(3-ethoxypiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 54989916
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one (CID 54989954) is 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one is CCOC1CCCN(C(=O)C(N)CCS(C)(=O)=O)C1.
What is the InChIKey of 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is BDQNRWVBKWFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-3-18-10-5-4-7-14(9-10)12(15)11(13)6-8-19(2,16)17/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 292.40 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 54989954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).