1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone

C9H16BrNO3S — CID 130831035

IUPAC1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone
SMILESCC1(C)C(Br)CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-9(2)7(10)4-5-11(9)8(12)6-15(3,13)14/h7H,4-6H2,1-3H3
InChIKeyVVRLAKLXKQQMLG-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.81
Rot. Bonds2

About 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone

1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone (PubChem CID 130831035) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone
PubChem CID130831035
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Name1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone
SMILESCC1(C)C(Br)CCN1C(=O)CS(C)(=O)=O
InChIInChI=1S/C9H16BrNO3S/c1-9(2)7(10)4-5-11(9)8(12)6-15(3,13)14/h7H,4-6H2,1-3H3
InChIKeyVVRLAKLXKQQMLG-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone (CID 130831035) is 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone is CC1(C)C(Br)CCN1C(=O)CS(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone?
The InChIKey is VVRLAKLXKQQMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-9(2)7(10)4-5-11(9)8(12)6-15(3,13)14/h7H,4-6H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone?
1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone has a molecular weight of 298.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 130831035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).