1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one

C12H22BrNO — CID 104511319

IUPAC1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(CBr)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C12H22BrNO/c1-9(6-13)7-14-8-10(5-11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIUCCVOBHVGRYSA-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.91
Rot. Bonds3

About 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one

1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one (PubChem CID 104511319) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
PubChem CID104511319
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(CBr)CN1CC(C(C)(C)C)CC1=O
InChIInChI=1S/C12H22BrNO/c1-9(6-13)7-14-8-10(5-11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyIUCCVOBHVGRYSA-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.91
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-[(2R)-2-aminopropyl]-4-tert-butylpyrrolidin-2-one
CID 104511523
1-(3-bromo-2-methylpropyl)-4-methylpyrrolidin-2-one
CID 64995682
1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
CID 104511323
1-(2-amino-2-cyclopropylethyl)-4-tert-butylpyrrolidin-2-one
CID 104511575
1-[2-(bromomethyl)-2-ethylbutyl]-4-tert-butylpyrrolidin-2-one
CID 104511311
1-(3-amino-2-ethoxypropyl)-4-tert-butylpyrrolidin-2-one
CID 104511049
4-tert-butyl-1-[2-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidin-2-one
CID 104512641
5-tert-butyl-1-(2-methylpropyl)piperidin-2-one
CID 139951314
4-tert-butyl-1-(3-methoxy-2-oxopropyl)pyrrolidin-2-one
CID 107507877
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-tert-butylpyrrolidin-2-one
CID 104511321
4-tert-butyl-1-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512255
ethyl 4-(4-tert-butyl-2-oxopyrrolidin-1-yl)-3-oxobutanoate
CID 104512278

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one (CID 104511319) is 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one is CC(CBr)CN1CC(C(C)(C)C)CC1=O.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one?
The InChIKey is IUCCVOBHVGRYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9(6-13)7-14-8-10(5-11(14)15)12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one?
1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one has a molecular weight of 276.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).