3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one

C15H18Cl3NO — CID 19898311

IUPAC3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCCCC(Cl)C1CN(Cc2cccc(Cl)c2)C(=O)C1Cl
InChIInChI=1S/C15H18Cl3NO/c1-2-4-13(17)12-9-19(15(20)14(12)18)8-10-5-3-6-11(16)7-10/h3,5-7,12-14H,2,4,8-9H2,1H3
InChIKeyKUBVFIILTMQXJJ-UHFFFAOYSA-N
MW334.67 g/mol
LogP4.31
Rot. Bonds5

About 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one

3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one (PubChem CID 19898311) has the molecular formula C15H18Cl3NO and a molecular weight of 334.67 g/mol. Its IUPAC name is 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one
PubChem CID19898311
Molecular FormulaC15H18Cl3NO
Molecular Weight334.67 g/mol
Exact Mass333.05
IUPAC Name3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one
SMILESCCCC(Cl)C1CN(Cc2cccc(Cl)c2)C(=O)C1Cl
InChIInChI=1S/C15H18Cl3NO/c1-2-4-13(17)12-9-19(15(20)14(12)18)8-10-5-3-6-11(16)7-10/h3,5-7,12-14H,2,4,8-9H2,1H3
InChIKeyKUBVFIILTMQXJJ-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 54.31
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

[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]azanium chloride
CID 10934236
1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64902797
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
5-(2-aminoethyl)-3-[(3-chlorophenyl)methyl]-1,3-oxazolidin-2-one
CID 115060020
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
(5R)-3-benzyl-5-[(1R)-1-hydroxybutyl]-1,3-oxazolidin-2-one
CID 50901183
3-tert-butyl-1-[(3-chlorophenyl)methyl]azetidine
CID 164927220
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
1-[(3-chlorophenyl)methyl]piperidine-2,6-dione
CID 82129732
2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
CID 63278573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one (CID 19898311) is 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one is CCCC(Cl)C1CN(Cc2cccc(Cl)c2)C(=O)C1Cl.
What is the InChIKey of 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is KUBVFIILTMQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3NO/c1-2-4-13(17)12-9-19(15(20)14(12)18)8-10-5-3-6-11(16)7-10/h3,5-7,12-14H,2,4,8-9H2,1H3.
What are the key properties of 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one?
3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 334.67 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-chlorobutyl)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 19898311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).