1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one

C11H20BrNO — CID 80666826

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCC(CBr)C1
InChIInChI=1S/C11H20BrNO/c1-4-11(2,3)10(14)13-6-5-9(7-12)8-13/h9H,4-8H2,1-3H3
InChIKeyFJXWCFLGEIGITF-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.67
Rot. Bonds3

About 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one

1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 80666826) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID80666826
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCC(CBr)C1
InChIInChI=1S/C11H20BrNO/c1-4-11(2,3)10(14)13-6-5-9(7-12)8-13/h9H,4-8H2,1-3H3
InChIKeyFJXWCFLGEIGITF-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.67
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

1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
3-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 112624833
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
3-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 64569299
2,2-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 62679191
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
1-[3-(bromomethyl)pyrrolidin-1-yl]pentan-1-one
CID 80668318
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
4-[1-(2,2-dimethylbutanoyl)pyrrolidin-3-yl]-2,2,3-trimethyl-N-(2-methylpropyl)butanamide
CID 129233432
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
3-amino-1-(3-aminopiperidin-1-yl)-2,2-dimethylpropan-1-one;hydrochloride
CID 130637170

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one (CID 80666826) is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is FJXWCFLGEIGITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-4-11(2,3)10(14)13-6-5-9(7-12)8-13/h9H,4-8H2,1-3H3.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 262.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 80666826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).