3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid

C16H20N2O3 — CID 115344834

IUPAC3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1cccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)c1
InChIInChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-6-15(19)18-9-8-13(11-18)5-7-16(20)21/h1-4,6,10,13H,5,7-9,11,17H2,(H,20,21)/b6-4+
InChIKeyUJEURYVRTUQLRZ-GQCTYLIASA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds5

About 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid

3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 115344834) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
PubChem CID115344834
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1cccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)c1
InChIInChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-6-15(19)18-9-8-13(11-18)5-7-16(20)21/h1-4,6,10,13H,5,7-9,11,17H2,(H,20,21)/b6-4+
InChIKeyUJEURYVRTUQLRZ-GQCTYLIASA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344833
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid (CID 115344834) is 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid is Nc1cccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is UJEURYVRTUQLRZ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14-3-1-2-12(10-14)4-6-15(19)18-9-8-13(11-18)5-7-16(20)21/h1-4,6,10,13H,5,7-9,11,17H2,(H,20,21)/b6-4+.
What are the key properties of 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 115344834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).