3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid

C13H14N2O2 — CID 3756819

IUPAC3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid
SMILESNc1ccc(C(CC(=O)O)n2cccc2)cc1
InChIInChI=1S/C13H14N2O2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9,14H2,(H,16,17)
InChIKeyWENHWQURZXLMAE-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid

3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid (PubChem CID 3756819) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid
PubChem CID3756819
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid
SMILESNc1ccc(C(CC(=O)O)n2cccc2)cc1
InChIInChI=1S/C13H14N2O2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9,14H2,(H,16,17)
InChIKeyWENHWQURZXLMAE-UHFFFAOYSA-N
XLogP2.13
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
3-phenyl-3-(1H-pyrrol-1-yl)propanoic acid
CID 3238289
3-Phenyl-2-(1-pyrrolyl)propanoic acid
CID 3245144
3-(3-Pyridyl)alanine
CID 152953
(3S)-3-azaniumyl-4-(1H-indol-3-yl)butanoate
CID 2761550
2-phenyl-2-(1H-pyrrol-1-yl)acetic acid
CID 2741447
Phenylpropanoic acid derivative, 33
CID 44263419
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
ethyl 3-(4-aminophenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoate
CID 3822568
3-Amino-3-(pyridin-3-yl)propanoic acid
CID 3606547
4-(2-Carboxy-ethylcarbamoyl)-2-(4-pyrrol-1-yl-benzyl)-5-(4-pyrrol-1-yl-phenyl)-pentanoic acid
CID 44292340

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid (CID 3756819) is 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid is Nc1ccc(C(CC(=O)O)n2cccc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid?
The InChIKey is WENHWQURZXLMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-11-5-3-10(4-6-11)12(9-13(16)17)15-7-1-2-8-15/h1-8,12H,9,14H2,(H,16,17).
What are the key properties of 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid?
3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 3756819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).