1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one

C15H28BrNO — CID 104511311

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one
SMILESCCC(CC)(CBr)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C15H28BrNO/c1-6-15(7-2,10-16)11-17-9-12(8-13(17)18)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyOWMFGHGLCNPRTM-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.08
Rot. Bonds5

About 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one

1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104511311) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104511311
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one
SMILESCCC(CC)(CBr)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C15H28BrNO/c1-6-15(7-2,10-16)11-17-9-12(8-13(17)18)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyOWMFGHGLCNPRTM-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.08
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-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511319
1-[(2R)-2-aminopropyl]-4-tert-butylpyrrolidin-2-one
CID 104511523
1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511323
3-(4-tert-butyl-2-oxopyrrolidin-1-yl)-2,2-dimethylpropanehydrazide
CID 104512871
1-(2-amino-2-cyclopropylethyl)-4-tert-butylpyrrolidin-2-one
CID 104511575
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one
CID 104511321
4-tert-butyl-1-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-one
CID 104512795
1-(3-amino-2-ethoxypropyl)-4-tert-butylpyrrolidin-2-one
CID 104511049
ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate
CID 104512278
4-tert-butyl-1-(3-methoxy-2-oxopropyl)pyrrolidin-2-one
CID 107507877
1-[2-ethyl-2-(sulfanylmethyl)butyl]-4-propylpyrrolidin-2-one
CID 104512885
1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511296

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one (CID 104511311) is 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one is CCC(CC)(CBr)CN1CC(C(C)(C)C)CC1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is OWMFGHGLCNPRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-6-15(7-2,10-16)11-17-9-12(8-13(17)18)14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one?
1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 318.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).