1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one

C16H22BrNO2 — CID 104512466

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(C)(C)C)CC2=O)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-8-15(19)18(10-12)9-11-5-6-14(20-4)13(17)7-11/h5-7,12H,8-10H2,1-4H3
InChIKeyOVFGRPUSKDSQFR-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.85
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one

1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104512466) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104512466
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCOc1ccc(CN2CC(C(C)(C)C)CC2=O)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-8-15(19)18(10-12)9-11-5-6-14(20-4)13(17)7-11/h5-7,12H,8-10H2,1-4H3
InChIKeyOVFGRPUSKDSQFR-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 104512631
1-[(3-aminophenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510947
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702309
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
CID 123586033
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
CID 65284291
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
4-[(4-tert-butyl-2-oxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 104511923
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64879602
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one (CID 104512466) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one is COc1ccc(CN2CC(C(C)(C)C)CC2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is OVFGRPUSKDSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)12-8-15(19)18(10-12)9-11-5-6-14(20-4)13(17)7-11/h5-7,12H,8-10H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104512466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).