ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate

C24H26ClN3O4 — CID 50879670

IUPACethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C24H26ClN3O4/c1-2-32-24(31)18-14-22(29)28(16-18)19-8-9-21(20(25)15-19)26-10-12-27(13-11-26)23(30)17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3
InChIKeyUQLFWFJBUFWUFZ-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate

ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50879670) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50879670
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nameethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C24H26ClN3O4/c1-2-32-24(31)18-14-22(29)28(16-18)19-8-9-21(20(25)15-19)26-10-12-27(13-11-26)23(30)17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3
InChIKeyUQLFWFJBUFWUFZ-UHFFFAOYSA-N
XLogP3.22
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879671
(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 95733164
1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879679
methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50896105
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
1-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896096
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50879059
4-(4-benzoylpiperazine-1-carbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 47004545
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate (CID 50879670) is ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1.
What is the InChIKey of ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UQLFWFJBUFWUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-2-32-24(31)18-14-22(29)28(16-18)19-8-9-21(20(25)15-19)26-10-12-27(13-11-26)23(30)17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3.
What are the key properties of ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50879670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).