1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one

C12H22BrNO — CID 104511296

IUPAC1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(C)(C)CBr)C1
InChIInChI=1S/C12H22BrNO/c1-9(2)10-5-11(15)14(6-10)8-12(3,4)7-13/h9-10H,5-8H2,1-4H3
InChIKeyFMHMIDNLKPFIEY-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one

1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511296) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511296
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CC(C)(C)CBr)C1
InChIInChI=1S/C12H22BrNO/c1-9(2)10-5-11(15)14(6-10)8-12(3,4)7-13/h9-10H,5-8H2,1-4H3
InChIKeyFMHMIDNLKPFIEY-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-Tert-butyl-4-propan-2-ylpyrrolidin-2-one
CID 85681497
4-(Fluoromethyl)-1-methyl-4-propan-2-ylpyrrolidin-2-one
CID 167456352
5-Bromo-1-[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
CID 114271782
5-(Bromomethyl)-1-cyclopentyl-3,3-dimethylpyrrolidin-2-one
CID 11254323
1-(2-Bromoethyl)-5,5-dimethylpyrrolidin-2-one
CID 15159860
1-Methyl-4-propan-2-ylpyrrolidin-2-one
CID 21391668
2-Tert-butyl-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 23590702
1,4-Ditert-butylpyrrolidin-2-one
CID 23591875
3-(2,2-Dimethylpropyl)-1-methylpyrrolidin-2-one
CID 57763511
1-(2,2-Dimethylpropyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 58021036
4-Tert-butyl-1-propan-2-ylpyrrolidin-2-one
CID 58394818
3,4-Ditert-butyl-1-methylpyrrolidin-2-one
CID 58739131

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one (CID 104511296) is 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(CC(C)(C)CBr)C1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is FMHMIDNLKPFIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9(2)10-5-11(15)14(6-10)8-12(3,4)7-13/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one?
1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 276.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).