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

C12H22BrNO — CID 102788139

IUPAC1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CCN(C(=O)CC(C)(C)C)C1CBr
InChIInChI=1S/C12H22BrNO/c1-9-5-6-14(10(9)8-13)11(15)7-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXISVCASCNQIVIY-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.05
Rot. Bonds2

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

1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 102788139) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID102788139
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CCN(C(=O)CC(C)(C)C)C1CBr
InChIInChI=1S/C12H22BrNO/c1-9-5-6-14(10(9)8-13)11(15)7-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyXISVCASCNQIVIY-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

1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102787949
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone
CID 102787745
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 102788006
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 102788139) is 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC1CCN(C(=O)CC(C)(C)C)C1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is XISVCASCNQIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9-5-6-14(10(9)8-13)11(15)7-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-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-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 102788139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).