3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid

C15H21NO4 — CID 171878501

IUPAC3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C15H21NO4/c17-13(10-14(18)19)15(20)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13,15,17,20H,1-3,7-8,10H2,(H,18,19)
InChIKeyAKMBRLFVNDNZEZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds5

About 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid

3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid (PubChem CID 171878501) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
PubChem CID171878501
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C15H21NO4/c17-13(10-14(18)19)15(20)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13,15,17,20H,1-3,7-8,10H2,(H,18,19)
InChIKeyAKMBRLFVNDNZEZ-UHFFFAOYSA-N
XLogP1.55
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid
CID 170824731
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
4-(methylamino)-1-(3-piperidin-1-ylphenyl)butane-1,2-diol
CID 171891043
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878650
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
3-amino-3-(3-morpholin-4-ylphenyl)propanoic acid
CID 117379221
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171900157
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-5-yl)butanoic acid
CID 171877869

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid (CID 171878501) is 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid is O=C(O)CC(O)C(O)c1cccc(N2CCCCC2)c1.
What is the InChIKey of 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid?
The InChIKey is AKMBRLFVNDNZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-13(10-14(18)19)15(20)11-5-4-6-12(9-11)16-7-2-1-3-8-16/h4-6,9,13,15,17,20H,1-3,7-8,10H2,(H,18,19).
What are the key properties of 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid?
3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid is sourced from PubChem (CID 171878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).