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

C16H20BrNO2 — CID 104511996

IUPAC1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
SMILESCc1cc(C(=O)N2CC(C(C)(C)C)CC2=O)ccc1Br
InChIInChI=1S/C16H20BrNO2/c1-10-7-11(5-6-13(10)17)15(20)18-9-12(8-14(18)19)16(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyZPSNPOURCXTHCC-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.79
Rot. Bonds1

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

1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one (PubChem CID 104511996) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
PubChem CID104511996
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
SMILESCc1cc(C(=O)N2CC(C(C)(C)C)CC2=O)ccc1Br
InChIInChI=1S/C16H20BrNO2/c1-10-7-11(5-6-13(10)17)15(20)18-9-12(8-14(18)19)16(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyZPSNPOURCXTHCC-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511965
1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one
CID 104511995
4-tert-butyl-1-(3,4,5-trifluorobenzoyl)pyrrolidin-2-one
CID 104511745
4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one
CID 104511754
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211
1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 114020128
4-tert-butyl-1-(4-chloropyridine-2-carbonyl)pyrrolidin-2-one
CID 104511734
4-bromo-3-methylbenzoic acid;1-bromopyrrolidine-2,5-dione
CID 175371153
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(4-bromo-3-methylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484693

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one (CID 104511996) is 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one is Cc1cc(C(=O)N2CC(C(C)(C)C)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one?
The InChIKey is ZPSNPOURCXTHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-10-7-11(5-6-13(10)17)15(20)18-9-12(8-14(18)19)16(2,3)4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one?
1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one has a molecular weight of 338.25 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).