1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone

C12H24N2O3S — CID 124682641

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C12H24N2O3S/c1-3-7-18(16,17)9-12(15)14-6-4-5-10(2)11(14)8-13/h10-11H,3-9,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyHACYJDGDTLOBET-WDEREUQCSA-N
MW276.40 g/mol
LogP0.40
Rot. Bonds5

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone (PubChem CID 124682641) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
PubChem CID124682641
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C12H24N2O3S/c1-3-7-18(16,17)9-12(15)14-6-4-5-10(2)11(14)8-13/h10-11H,3-9,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyHACYJDGDTLOBET-WDEREUQCSA-N
XLogP0.40
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-propylsulfonylacetyl)pyrrolidine-2-carboxylic acid
CID 119355643
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124692004
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-cyclopentylmethanone
CID 95320415
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039
1-(3-aminopiperidin-1-yl)-2-propylsulfonylethanone
CID 119377755
N-[[1-(2-propylsulfonylacetyl)piperidin-2-yl]methyl]methanesulfonamide
CID 132968697
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160741
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124696237
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 119597339
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 124592788

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone (CID 124682641) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone?
The InChIKey is HACYJDGDTLOBET-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-7-18(16,17)9-12(15)14-6-4-5-10(2)11(14)8-13/h10-11H,3-9,13H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone has a molecular weight of 276.40 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 124682641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).