4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one

C15H20ClNO3 — CID 168507526

IUPAC4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2CC(CCl)CC2=O)c1OC
InChIInChI=1S/C15H20ClNO3/c1-19-13-5-3-4-12(15(13)20-2)6-7-17-10-11(9-16)8-14(17)18/h3-5,11H,6-10H2,1-2H3
InChIKeyHOLKLZXRUOBYKP-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.33
Rot. Bonds6

About 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168507526) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID168507526
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2CC(CCl)CC2=O)c1OC
InChIInChI=1S/C15H20ClNO3/c1-19-13-5-3-4-12(15(13)20-2)6-7-17-10-11(9-16)8-14(17)18/h3-5,11H,6-10H2,1-2H3
InChIKeyHOLKLZXRUOBYKP-UHFFFAOYSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
4-(chloromethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168507488
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711540
4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508277
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507585
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
2-[(4aS,9aR)-7-[2-(2,3-dimethoxyphenyl)ethyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carbonyl]benzoic acid
CID 26742561

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one (CID 168507526) is 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one is COc1cccc(CCN2CC(CCl)CC2=O)c1OC.
What is the InChIKey of 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is HOLKLZXRUOBYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-19-13-5-3-4-12(15(13)20-2)6-7-17-10-11(9-16)8-14(17)18/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 297.78 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168507526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).