3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid

C15H17N3O3 — CID 43522193

IUPAC3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
SMILESN#Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(21)18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKeyUGGDPTYJKFWYRM-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.79
Rot. Bonds4

About 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid

3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 43522193) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
PubChem CID43522193
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
SMILESN#Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(21)18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-10H2,(H,19,20)
InChIKeyUGGDPTYJKFWYRM-UHFFFAOYSA-N
XLogP0.79
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
3-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 43522138
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid (CID 43522193) is 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid is N#Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is UGGDPTYJKFWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-11-12-1-3-13(4-2-12)15(21)18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-10H2,(H,19,20).
What are the key properties of 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid?
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).