1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C22H23N3O4 — CID 50895960

IUPAC1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccccc2N2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C22H23N3O4/c26-20-14-17(22(28)29)15-25(20)19-9-5-4-8-18(19)23-10-12-24(13-11-23)21(27)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,28,29)
InChIKeyKJNPKUIWCJFFSZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50895960) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50895960
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccccc2N2CCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C22H23N3O4/c26-20-14-17(22(28)29)15-25(20)19-9-5-4-8-18(19)23-10-12-24(13-11-23)21(27)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,28,29)
InChIKeyKJNPKUIWCJFFSZ-UHFFFAOYSA-N
XLogP2.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50879059
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24624490
1-[2-(4-acetylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50882349
1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879679
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-butan-2-ylphenyl)pyrrolidin-2-one
CID 47004549
(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 95733164
5-oxo-1-(2-pyrrol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 168691890
methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
1-(2-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50948586
4-(morpholine-4-carbonyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 113189973
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50895960) is 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccccc2N2CCN(C(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KJNPKUIWCJFFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-20-14-17(22(28)29)15-25(20)19-9-5-4-8-18(19)23-10-12-24(13-11-23)21(27)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,28,29).
What are the key properties of 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50895960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).