4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one

C16H22BrNO2 — CID 168503312

IUPAC4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCCOc1ccc(C(C)N2CC(CBr)CC2=O)cc1
InChIInChI=1S/C16H22BrNO2/c1-3-8-20-15-6-4-14(5-7-15)12(2)18-11-13(10-17)9-16(18)19/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyVZKHTIPLLLRZSL-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.78
Rot. Bonds6

About 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one

4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168503312) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID168503312
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCCOc1ccc(C(C)N2CC(CBr)CC2=O)cc1
InChIInChI=1S/C16H22BrNO2/c1-3-8-20-15-6-4-14(5-7-15)12(2)18-11-13(10-17)9-16(18)19/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyVZKHTIPLLLRZSL-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-3-amine
CID 62068872
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
4-(1-hydroxypropyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 123475689
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
S-[[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665992
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
CID 163433479

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one (CID 168503312) is 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one is CCCOc1ccc(C(C)N2CC(CBr)CC2=O)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is VZKHTIPLLLRZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-8-20-15-6-4-14(5-7-15)12(2)18-11-13(10-17)9-16(18)19/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168503312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).