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

C13H15Br2NO — CID 168503355

IUPAC4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC(CBr)CC1=O
InChIInChI=1S/C13H15Br2NO/c1-9(11-2-4-12(15)5-3-11)16-8-10(7-14)6-13(16)17/h2-5,9-10H,6-8H2,1H3/t9-,10?/m0/s1
InChIKeyIVZAJOIJIONQCH-RGURZIINSA-N
MW361.08 g/mol
LogP3.75
Rot. Bonds3

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

4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168503355) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
PubChem CID168503355
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC(CBr)CC1=O
InChIInChI=1S/C13H15Br2NO/c1-9(11-2-4-12(15)5-3-11)16-8-10(7-14)6-13(16)17/h2-5,9-10H,6-8H2,1H3/t9-,10?/m0/s1
InChIKeyIVZAJOIJIONQCH-RGURZIINSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.75
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

(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
CID 168503312
1-[(1S)-1-(4-bromophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168707754
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
1-[(1S)-1-(4-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710964
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672553
3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]propanal
CID 163433479
4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one
CID 168503293
4-(azidomethyl)-1-[1-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168655595
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one (CID 168503355) is 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one is C[C@@H](c1ccc(Br)cc1)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is IVZAJOIJIONQCH-RGURZIINSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-9(11-2-4-12(15)5-3-11)16-8-10(7-14)6-13(16)17/h2-5,9-10H,6-8H2,1H3/t9-,10?/m0/s1.
What are the key properties of 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 361.08 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168503355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).