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

C17H24BrNO — CID 104511323

IUPAC1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC(CBr)c2ccccc2)C1
InChIInChI=1S/C17H24BrNO/c1-17(2,3)15-9-16(20)19(12-15)11-14(10-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyRHGVWKCPDGLFQM-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.06
Rot. Bonds4

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

1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one (PubChem CID 104511323) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
PubChem CID104511323
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC(CBr)c2ccccc2)C1
InChIInChI=1S/C17H24BrNO/c1-17(2,3)15-9-16(20)19(12-15)11-14(10-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyRHGVWKCPDGLFQM-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.06
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
4-tert-butyl-1-[2-hydroxy-2-(3-methylphenyl)ethyl]pyrrolidin-2-one
CID 104512641
1-[(2R)-2-aminopropyl]-4-tert-butylpyrrolidin-2-one
CID 104511523
1-(3-bromo-2-phenylpropyl)-4-ethylpiperazine-2,5-dione
CID 79936907
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-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455
1-(3-bromo-2-phenylpropyl)piperidine-2,6-dione
CID 65014543
4-hydroxy-1-(2-phenylpropyl)pyrrolidin-2-one
CID 104592328
3-(3-bromo-2-phenylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 65014705
4-tert-butyl-1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512277
1-(3-amino-2-ethoxypropyl)-4-tert-butylpyrrolidin-2-one
CID 104511049

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one (CID 104511323) is 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(CC(CBr)c2ccccc2)C1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one?
The InChIKey is RHGVWKCPDGLFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-17(2,3)15-9-16(20)19(12-15)11-14(10-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one?
1-(3-bromo-2-phenylpropyl)-4-tert-butylpyrrolidin-2-one has a molecular weight of 338.29 g/mol, XLogP of 4.06, 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-phenylpropyl)-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).