3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid

C16H20N2O3 — CID 115344833

IUPAC3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1ccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-14-5-1-12(2-6-14)3-7-15(19)18-10-9-13(11-18)4-8-16(20)21/h1-3,5-7,13H,4,8-11,17H2,(H,20,21)/b7-3+
InChIKeyQNKKQRLLEWNJOC-XVNBXDOJSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds5

About 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid

3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 115344833) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
PubChem CID115344833
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
SMILESNc1ccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-14-5-1-12(2-6-14)3-7-15(19)18-10-9-13(11-18)4-8-16(20)21/h1-3,5-7,13H,4,8-11,17H2,(H,20,21)/b7-3+
InChIKeyQNKKQRLLEWNJOC-XVNBXDOJSA-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

2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
3-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid
CID 115344834
(E)-3-(4-aminophenyl)-1-(4-benzylpiperidin-1-yl)prop-2-en-1-one
CID 84552569
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid (CID 115344833) is 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid is Nc1ccc(/C=C/C(=O)N2CCC(CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is QNKKQRLLEWNJOC-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-14-5-1-12(2-6-14)3-7-15(19)18-10-9-13(11-18)4-8-16(20)21/h1-3,5-7,13H,4,8-11,17H2,(H,20,21)/b7-3+.
What are the key properties of 3-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[(E)-3-(4-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-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 115344833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).