(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate

C13H13NO4 — CID 54088471

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C13H13NO4/c15-11-7-8-12(16)14(11)18-13(17)9-6-10-4-2-1-3-5-10/h1-5,7-8,15-16H,6,9H2
InChIKeyMSDZBUXIMGUZQW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.49
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate (PubChem CID 54088471) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate
PubChem CID54088471
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C13H13NO4/c15-11-7-8-12(16)14(11)18-13(17)9-6-10-4-2-1-3-5-10/h1-5,7-8,15-16H,6,9H2
InChIKeyMSDZBUXIMGUZQW-UHFFFAOYSA-N
XLogP1.49
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate (CID 54088471) is (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate is O=C(CCc1ccccc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate?
The InChIKey is MSDZBUXIMGUZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11-7-8-12(16)14(11)18-13(17)9-6-10-4-2-1-3-5-10/h1-5,7-8,15-16H,6,9H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate has a molecular weight of 247.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-phenylpropanoate is sourced from PubChem (CID 54088471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).