4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one

C15H20ClNO — CID 168687323

IUPAC4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO/c1-11(2)13-5-3-12(4-6-13)7-8-17-10-14(16)9-15(17)18/h3-6,11,14H,7-10H2,1-2H3
InChIKeyDVHXCJNSVSMLAF-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.19
Rot. Bonds4

About 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one

4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168687323) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
PubChem CID168687323
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one
SMILESCC(C)c1ccc(CCN2CC(Cl)CC2=O)cc1
InChIInChI=1S/C15H20ClNO/c1-11(2)13-5-3-12(4-6-13)7-8-17-10-14(16)9-15(17)18/h3-6,11,14H,7-10H2,1-2H3
InChIKeyDVHXCJNSVSMLAF-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.19
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

1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168687879
1-[2-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxylic acid
CID 122046852
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
(3R)-5-oxo-1-[2-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 95147392
4-(chloromethyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 168507981
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
4-chloro-1-hexylpyrrolidin-2-one
CID 168687403
N-benzyl-1-[2-(4-chlorophenyl)ethyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113185023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one (CID 168687323) is 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one is CC(C)c1ccc(CCN2CC(Cl)CC2=O)cc1.
What is the InChIKey of 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is DVHXCJNSVSMLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11(2)13-5-3-12(4-6-13)7-8-17-10-14(16)9-15(17)18/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one?
4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 265.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-propan-2-ylphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168687323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).