3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid

C16H22N2O3 — CID 107273313

IUPAC3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1ccccc1CCC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H22N2O3/c17-14-4-2-1-3-13(14)6-7-15(19)18-10-9-12(11-18)5-8-16(20)21/h1-4,12H,5-11,17H2,(H,20,21)
InChIKeyYLAYUOOQNDABGQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds6

About 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid

3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 107273313) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid
PubChem CID107273313
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1ccccc1CCC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H22N2O3/c17-14-4-2-1-3-13(14)6-7-15(19)18-10-9-12(11-18)5-8-16(20)21/h1-4,12H,5-11,17H2,(H,20,21)
InChIKeyYLAYUOOQNDABGQ-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
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

3-(2-aminophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 114799225
3-(2-aminophenyl)-1-(3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120611447
3-(2-aminophenyl)-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120610859
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
3-(2-aminophenyl)-1-[3-(2-methylpropyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120611457
3-(2-aminophenyl)-1-(4-ethenylpiperidin-1-yl)propan-1-one
CID 120610694
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
1-[3-(2-aminophenyl)propanoyl]-N-methylpiperidine-3-carboxamide
CID 103197591
3-(2-aminophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66369332
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid (CID 107273313) is 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid is Nc1ccccc1CCC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is YLAYUOOQNDABGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-14-4-2-1-3-13(14)6-7-15(19)18-10-9-12(11-18)5-8-16(20)21/h1-4,12H,5-11,17H2,(H,20,21).
What are the key properties of 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-aminophenyl)propanoyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 107273313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).