2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium

C15H20ClFN3O2+ — CID 3469819

IUPAC2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/p+1
InChIKeyJPQSTVBJNUOSSC-UHFFFAOYSA-O
MW328.80 g/mol
LogP0.09
Rot. Bonds5

About 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium

2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 3469819) has the molecular formula C15H20ClFN3O2+ and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
PubChem CID3469819
Molecular FormulaC15H20ClFN3O2+
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/p+1
InChIKeyJPQSTVBJNUOSSC-UHFFFAOYSA-O
XLogP0.09
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl-dimethylazanium
CID 9351895
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
1-(3-chloro-4-fluorophenyl)-N-[3-(diethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 17225427
1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
1-(4-chlorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 2844952
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 20968453

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium (CID 3469819) is 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium?
The InChIKey is JPQSTVBJNUOSSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/p+1.
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium?
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 328.80 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 3469819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).