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

C23H24ClN3O4 — CID 50879671

IUPACmethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C23H24ClN3O4/c1-31-23(30)17-13-21(28)27(15-17)18-7-8-20(19(24)14-18)25-9-11-26(12-10-25)22(29)16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyKMRUUISRXBKRFN-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.83
Rot. Bonds4

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

methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 50879671) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID50879671
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Namemethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1
InChIInChI=1S/C23H24ClN3O4/c1-31-23(30)17-13-21(28)27(15-17)18-7-8-20(19(24)14-18)25-9-11-26(12-10-25)22(29)16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyKMRUUISRXBKRFN-UHFFFAOYSA-N
XLogP2.83
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.83
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

ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879679
(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 95733164
methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50896105
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
1-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 50896096
1-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50895960
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 50879059
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate (CID 50879671) is methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)C1.
What is the InChIKey of methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KMRUUISRXBKRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-31-23(30)17-13-21(28)27(15-17)18-7-8-20(19(24)14-18)25-9-11-26(12-10-25)22(29)16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3.
What are the key properties of methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50879671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).