3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid

C16H23NO4 — CID 65062883

IUPAC3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid
SMILESCC(c1cc(O)ccc1O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H23NO4/c1-11(14-10-13(18)3-4-15(14)19)17-8-6-12(7-9-17)2-5-16(20)21/h3-4,10-12,18-19H,2,5-9H2,1H3,(H,20,21)
InChIKeyDTSATROSKQHRJJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.74
Rot. Bonds5

About 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid

3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid (PubChem CID 65062883) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid
PubChem CID65062883
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid
SMILESCC(c1cc(O)ccc1O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C16H23NO4/c1-11(14-10-13(18)3-4-15(14)19)17-8-6-12(7-9-17)2-5-16(20)21/h3-4,10-12,18-19H,2,5-9H2,1H3,(H,20,21)
InChIKeyDTSATROSKQHRJJ-UHFFFAOYSA-N
XLogP2.74
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-aminopiperidin-1-yl)ethyl]benzene-1,4-diol
CID 43130831
3-[1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl]propanoic acid
CID 115496186
2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,4-diol
CID 63263654
3-[1-(2,4-dihydroxybenzoyl)piperidin-4-yl]propanoic acid
CID 62218166
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
3-[1-[1-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]propanoic acid
CID 106758943
3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
CID 89105983
2-[1-[2-(1-methylpiperidin-4-yl)ethylamino]ethyl]benzene-1,4-diol
CID 114515122
3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid
CID 65055025
4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
CID 63250598
1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787115
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid (CID 65062883) is 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid is CC(c1cc(O)ccc1O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid?
The InChIKey is DTSATROSKQHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(14-10-13(18)3-4-15(14)19)17-8-6-12(7-9-17)2-5-16(20)21/h3-4,10-12,18-19H,2,5-9H2,1H3,(H,20,21).
What are the key properties of 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid?
3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 65062883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).