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

C9H17NO4S — CID 103726798

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(O)CCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-9(12)4-5-10(7-9)8(11)3-6-15(2,13)14/h12H,3-7H2,1-2H3
InChIKeyFWKNNPQMIVVXQG-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.60
Rot. Bonds3

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

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 103726798) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID103726798
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCC1(O)CCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-9(12)4-5-10(7-9)8(11)3-6-15(2,13)14/h12H,3-7H2,1-2H3
InChIKeyFWKNNPQMIVVXQG-UHFFFAOYSA-N
XLogP-0.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103726885
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
CID 103908950
bis(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 150880281
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
CID 138382170

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one (CID 103726798) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one is CC1(O)CCN(C(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is FWKNNPQMIVVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(12)4-5-10(7-9)8(11)3-6-15(2,13)14/h12H,3-7H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 235.30 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 103726798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).