1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one

C9H17NO3S — CID 116570102

IUPAC1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(C(=O)CCS(C)(=O)=O)CCNC1
InChIInChI=1S/C9H17NO3S/c1-9(4-5-10-7-9)8(11)3-6-14(2,12)13/h10H,3-7H2,1-2H3
InChIKeyZUAIOPCSCWDYNF-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.01
Rot. Bonds4

About 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one

1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one (PubChem CID 116570102) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one
PubChem CID116570102
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(C(=O)CCS(C)(=O)=O)CCNC1
InChIInChI=1S/C9H17NO3S/c1-9(4-5-10-7-9)8(11)3-6-14(2,12)13/h10H,3-7H2,1-2H3
InChIKeyZUAIOPCSCWDYNF-UHFFFAOYSA-N
XLogP-0.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 116569923
N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methylpyrrolidine-3-carboxamide
CID 130582024
1-(3-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116570036
3-methyl-N-(2-methylsulfonylethyl)piperidine-3-carboxamide
CID 63131076
1-(1-aminocyclohexyl)-3-methylsulfonylpropan-1-one
CID 116550603
4-methyl-N-(3-methylsulfonylpropyl)piperidine-4-carboxamide
CID 63122628
3-methylsulfonyl-1-(1-pyrrolidin-1-ylcyclopentyl)propan-1-one
CID 79060141
3-methylidene-1-(3-methylpyrrolidin-3-yl)pentan-1-one
CID 116570154
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515
4,4,4-trifluoro-1-(3-methylpiperidin-3-yl)butan-1-one
CID 116569546
4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
CID 114477930
1-(3-ethylpyrrolidin-3-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736406

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one (CID 116570102) is 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one is CC1(C(=O)CCS(C)(=O)=O)CCNC1.
What is the InChIKey of 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is ZUAIOPCSCWDYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(4-5-10-7-9)8(11)3-6-14(2,12)13/h10H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one?
1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 219.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-3-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 116570102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).