4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C14H17ClN2O3 — CID 851796

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13(18)4-5-14(19)20/h1-3,10H,4-9H2,(H,19,20)
InChIKeyWXRVQNROAZAVKO-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.85
Rot. Bonds4

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 851796) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID851796
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O3/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13(18)4-5-14(19)20/h1-3,10H,4-9H2,(H,19,20)
InChIKeyWXRVQNROAZAVKO-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-morpholin-4-ylpentane-1,4-dione
CID 121448939

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 851796) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is WXRVQNROAZAVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-2-1-3-12(10-11)16-6-8-17(9-7-16)13(18)4-5-14(19)20/h1-3,10H,4-9H2,(H,19,20).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 296.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 851796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).