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

C15H20N2O3 — CID 2050673

IUPAC3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3/c1-12-2-4-13(5-3-12)15(20)17-10-8-16(9-11-17)7-6-14(18)19/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeyDZWICPHNWKECLB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.23
Rot. Bonds4

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

3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 2050673) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
PubChem CID2050673
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3/c1-12-2-4-13(5-3-12)15(20)17-10-8-16(9-11-17)7-6-14(18)19/h2-5H,6-11H2,1H3,(H,18,19)
InChIKeyDZWICPHNWKECLB-UHFFFAOYSA-N
XLogP1.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
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
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid (CID 2050673) is 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid is Cc1ccc(C(=O)N2CCN(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is DZWICPHNWKECLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12-2-4-13(5-3-12)15(20)17-10-8-16(9-11-17)7-6-14(18)19/h2-5H,6-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid?
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 2050673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).