3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

C13H15NO2 — CID 115341063

IUPAC3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h1-4,6-7H,5,8-10H2,(H,15,16)
InChIKeyOFXVDDUXDGNUFF-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.08
Rot. Bonds4

About 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid (PubChem CID 115341063) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
PubChem CID115341063
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h1-4,6-7H,5,8-10H2,(H,15,16)
InChIKeyOFXVDDUXDGNUFF-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
oxane;3-phenylpropanoic acid
CID 175586375
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-(2-carboxyethyl)phenolate
CID 101364536
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
3-[4-[3-(4-bromophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
CID 70078117
3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
CID 103979379
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
CID 102689477

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid (CID 115341063) is 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid?
The InChIKey is OFXVDDUXDGNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)8-5-11-3-6-12(7-4-11)14-9-1-2-10-14/h1-4,6-7H,5,8-10H2,(H,15,16).
What are the key properties of 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid?
3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 115341063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).