methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate

C15H17FN2O4 — CID 110669941

IUPACmethyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCNC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O4/c1-22-13(20)7-6-12(19)18-9-8-17-15(21)14(18)10-2-4-11(16)5-3-10/h2-5,14H,6-9H2,1H3,(H,17,21)
InChIKeyKBRHTQVULSLVES-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.78
Rot. Bonds4

About methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate

methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate (PubChem CID 110669941) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate
PubChem CID110669941
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCNC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O4/c1-22-13(20)7-6-12(19)18-9-8-17-15(21)14(18)10-2-4-11(16)5-3-10/h2-5,14H,6-9H2,1H3,(H,17,21)
InChIKeyKBRHTQVULSLVES-UHFFFAOYSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]butane-1,4-dione
CID 110426009
4-[2-(4-fluorophenyl)acetyl]-3-(4-methoxyphenyl)piperazin-2-one
CID 110420396
1-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110426013
4-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)piperazin-2-one
CID 110420024
3-(4-fluorophenyl)-4-(5-thiophen-2-ylpentanoyl)piperazin-2-one
CID 110619051
4-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428483
1-[3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
CID 131932980
3-(4-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoyl]piperazin-2-one
CID 110420424
(2R)-2-(4-fluorophenyl)-3-oxo-N-(2-propoxyethyl)piperazine-1-carboxamide
CID 126429449
2-(4-fluorophenyl)-3-oxo-N-[(1-propylcyclobutyl)methyl]piperazine-1-carboxamide
CID 122556834
N-cyclohexyl-2-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 110428510
N-[4-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate (CID 110669941) is methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCNC(=O)C1c1ccc(F)cc1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate?
The InChIKey is KBRHTQVULSLVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-22-13(20)7-6-12(19)18-9-8-17-15(21)14(18)10-2-4-11(16)5-3-10/h2-5,14H,6-9H2,1H3,(H,17,21).
What are the key properties of methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate?
methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate has a molecular weight of 308.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110669941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).