1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one

C12H22BrNO — CID 130909142

IUPAC1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC(Br)C(C)(C)C1
InChIInChI=1S/C12H22BrNO/c1-6-11(2,3)10(15)14-7-9(13)12(4,5)8-14/h9H,6-8H2,1-5H3
InChIKeyZBEPOEGWCXPGGK-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.05
Rot. Bonds2

About 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one

1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one (PubChem CID 130909142) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one
PubChem CID130909142
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CC(Br)C(C)(C)C1
InChIInChI=1S/C12H22BrNO/c1-6-11(2,3)10(15)14-7-9(13)12(4,5)8-14/h9H,6-8H2,1-5H3
InChIKeyZBEPOEGWCXPGGK-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 80666826
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
CID 126494598
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
CID 59945538
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
1-(2,2-dimethylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119761
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one (CID 130909142) is 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CC(Br)C(C)(C)C1.
What is the InChIKey of 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one?
The InChIKey is ZBEPOEGWCXPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-6-11(2,3)10(15)14-7-9(13)12(4,5)8-14/h9H,6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one?
1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one has a molecular weight of 276.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 130909142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).