4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one

C10H18BrNO — CID 168503197

IUPAC4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
SMILESCC(C)C(C)N1CC(CBr)CC1=O
InChIInChI=1S/C10H18BrNO/c1-7(2)8(3)12-6-9(5-11)4-10(12)13/h7-9H,4-6H2,1-3H3
InChIKeyORKNAROJLJYEFI-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.27
Rot. Bonds3

About 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one (PubChem CID 168503197) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
PubChem CID168503197
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
SMILESCC(C)C(C)N1CC(CBr)CC1=O
InChIInChI=1S/C10H18BrNO/c1-7(2)8(3)12-6-9(5-11)4-10(12)13/h7-9H,4-6H2,1-3H3
InChIKeyORKNAROJLJYEFI-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.27
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

(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
4-(aminomethyl)-1-propan-2-ylpyrrolidin-2-one
CID 44827665
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
CID 168503312
1-(1,1-difluoropropan-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 130979524
4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
CID 168503315
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168503167
1-(3,3-dimethylbutan-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 104830094
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
(4R)-1-[(1R)-1-aminoethyl]-4-(fluoromethyl)pyrrolidin-2-one
CID 163821154

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one (CID 168503197) is 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one is CC(C)C(C)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one?
The InChIKey is ORKNAROJLJYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-7(2)8(3)12-6-9(5-11)4-10(12)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one has a molecular weight of 248.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168503197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).