3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid

C14H18N2O5 — CID 107702412

IUPAC3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C14H18N2O5/c17-11-7-10(8-12(18)9-11)14(21)16-5-3-15(4-6-16)2-1-13(19)20/h7-9,17-18H,1-6H2,(H,19,20)
InChIKeyNXQFFEXGRCROID-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.33
Rot. Bonds4

About 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid

3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 107702412) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
PubChem CID107702412
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C14H18N2O5/c17-11-7-10(8-12(18)9-11)14(21)16-5-3-15(4-6-16)2-1-13(19)20/h7-9,17-18H,1-6H2,(H,19,20)
InChIKeyNXQFFEXGRCROID-UHFFFAOYSA-N
XLogP0.33
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
3-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 43522138
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
CID 107949003
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534758
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid (CID 107702412) is 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)c2cc(O)cc(O)c2)CC1.
What is the InChIKey of 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is NXQFFEXGRCROID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-11-7-10(8-12(18)9-11)14(21)16-5-3-15(4-6-16)2-1-13(19)20/h7-9,17-18H,1-6H2,(H,19,20).
What are the key properties of 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid?
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107702412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).