4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C14H18ClNO4 — CID 168687883

IUPAC4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CC(Cl)CC2=O)cc(OC)c1OC
InChIInChI=1S/C14H18ClNO4/c1-18-11-4-9(5-12(19-2)14(11)20-3)7-16-8-10(15)6-13(16)17/h4-5,10H,6-8H2,1-3H3
InChIKeyZNYNOJXOOPJWAF-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.05
Rot. Bonds5

About 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 168687883) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID168687883
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CC(Cl)CC2=O)cc(OC)c1OC
InChIInChI=1S/C14H18ClNO4/c1-18-11-4-9(5-12(19-2)14(11)20-3)7-16-8-10(15)6-13(16)17/h4-5,10H,6-8H2,1-3H3
InChIKeyZNYNOJXOOPJWAF-UHFFFAOYSA-N
XLogP2.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-oxo-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168681233
4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168687879
1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688020
1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 13422557
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687525
4-chloro-1-[(2,6-dimethylphenyl)methyl]pyrrolidin-2-one
CID 168688320
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
4-nitro-1,2-bis[(3,4,5-trimethoxyphenyl)methyl]pyrazolidine
CID 20519809
4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 168687883) is 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CC(Cl)CC2=O)cc(OC)c1OC.
What is the InChIKey of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZNYNOJXOOPJWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-18-11-4-9(5-12(19-2)14(11)20-3)7-16-8-10(15)6-13(16)17/h4-5,10H,6-8H2,1-3H3.
What are the key properties of 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 299.75 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168687883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).