2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid

C13H17NO4 — CID 170824731

IUPAC2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(O)C(O)C(O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C13H17NO4/c15-11(12(16)13(17)18)9-4-3-5-10(8-9)14-6-1-2-7-14/h3-5,8,11-12,15-16H,1-2,6-7H2,(H,17,18)
InChIKeyQIFKRQIUERNWJT-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.77
Rot. Bonds4

About 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid

2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 170824731) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID170824731
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(O)C(O)C(O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C13H17NO4/c15-11(12(16)13(17)18)9-4-3-5-10(8-9)14-6-1-2-7-14/h3-5,8,11-12,15-16H,1-2,6-7H2,(H,17,18)
InChIKeyQIFKRQIUERNWJT-UHFFFAOYSA-N
XLogP0.77
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
CID 171878501
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
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
1-(3-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 174980645
1-(3-chlorophenyl)azonane
CID 145391535
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122005980
[4-(methylamino)phenyl]-(3-pyrrolidin-1-ylphenyl)methanol
CID 175874307
2,3-dihydroxy-3-(3-sulfamoylphenyl)propanoic acid
CID 170824386
(2S)-2-amino-3-methylbutanoic acid;1-phenylpyrrolidine
CID 67230654

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid (CID 170824731) is 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid is O=C(O)C(O)C(O)c1cccc(N2CCCC2)c1.
What is the InChIKey of 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is QIFKRQIUERNWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11(12(16)13(17)18)9-4-3-5-10(8-9)14-6-1-2-7-14/h3-5,8,11-12,15-16H,1-2,6-7H2,(H,17,18).
What are the key properties of 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid?
2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(3-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 170824731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).