1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid

C14H16BrNO4 — CID 76983023

IUPAC1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C14H16BrNO4/c1-14(13(18)19)6-8-16(9-7-14)12(17)5-3-10-2-4-11(15)20-10/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyJYECMIRSAGLSBG-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.77
Rot. Bonds3

About 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid

1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 76983023) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID76983023
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C14H16BrNO4/c1-14(13(18)19)6-8-16(9-7-14)12(17)5-3-10-2-4-11(15)20-10/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyJYECMIRSAGLSBG-UHFFFAOYSA-N
XLogP2.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid (CID 76983023) is 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Br)o2)CC1.
What is the InChIKey of 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is JYECMIRSAGLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-14(13(18)19)6-8-16(9-7-14)12(17)5-3-10-2-4-11(15)20-10/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 76983023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).