1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone

C8H16N2O3S — CID 81466280

IUPAC1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
SMILESCNC1CCN(C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C8H16N2O3S/c1-9-7-3-4-10(5-7)8(11)6-14(2,12)13/h7,9H,3-6H2,1-2H3
InChIKeyJBQHCWGZKWBHGZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP-1.15
Rot. Bonds3

About 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone

1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone (PubChem CID 81466280) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
PubChem CID81466280
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
SMILESCNC1CCN(C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C8H16N2O3S/c1-9-7-3-4-10(5-7)8(11)6-14(2,12)13/h7,9H,3-6H2,1-2H3
InChIKeyJBQHCWGZKWBHGZ-UHFFFAOYSA-N
XLogP-1.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
CID 79030084
1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
CID 80661760
N,N-diethyl-2-[3-(methylamino)piperidin-1-yl]-2-oxoethanesulfonamide
CID 119493899
[2-[3-(methylamino)pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 121245576
1-[3-(methylamino)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 81466966
3-cyclopentyl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81424634
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
1-[3-(methylamino)pyrrolidin-1-yl]-2-[2-methylpropyl(propan-2-yl)amino]ethanone
CID 23588135
N-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]methanesulfonamide;hydrochloride
CID 119491039
1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
4-ethoxy-1-[3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 81466362

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone (CID 81466280) is 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone is CNC1CCN(C(=O)CS(C)(=O)=O)C1.
What is the InChIKey of 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is JBQHCWGZKWBHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-9-7-3-4-10(5-7)8(11)6-14(2,12)13/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone?
1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 220.29 g/mol, XLogP of -1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 81466280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).