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

C14H16BrNO4 — CID 106742138

IUPAC1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C14H16BrNO4/c1-9-8-10(14(18)19)6-7-16(9)13(17)5-3-11-2-4-12(15)20-11/h2-5,9-10H,6-8H2,1H3,(H,18,19)/b5-3+
InChIKeyCXHJRCQZXZXQQT-HWKANZROSA-N
MW342.19 g/mol
LogP2.77
Rot. Bonds3

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

1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742138) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106742138
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C14H16BrNO4/c1-9-8-10(14(18)19)6-7-16(9)13(17)5-3-11-2-4-12(15)20-11/h2-5,9-10H,6-8H2,1H3,(H,18,19)/b5-3+
InChIKeyCXHJRCQZXZXQQT-HWKANZROSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid (CID 106742138) is 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is CXHJRCQZXZXQQT-HWKANZROSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-9-8-10(14(18)19)6-7-16(9)13(17)5-3-11-2-4-12(15)20-11/h2-5,9-10H,6-8H2,1H3,(H,18,19)/b5-3+.
What are the key properties of 1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid?
1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-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-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).