1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid

C13H16N2O3 — CID 63030537

IUPAC1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNc1ccc(CC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3/c14-11-3-1-9(2-4-11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8,14H2,(H,17,18)
InChIKeyYXRIGHUYLKAWPL-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.74
Rot. Bonds3

About 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030537) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63030537
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESNc1ccc(CC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3/c14-11-3-1-9(2-4-11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8,14H2,(H,17,18)
InChIKeyYXRIGHUYLKAWPL-UHFFFAOYSA-N
XLogP0.74
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
1-[2-(4-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 28934157
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 119738132
N-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119702473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 63030537) is 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid is Nc1ccc(CC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YXRIGHUYLKAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-11-3-1-9(2-4-11)7-12(16)15-6-5-10(8-15)13(17)18/h1-4,10H,5-8,14H2,(H,17,18).
What are the key properties of 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).