[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C17H17NO4 — CID 2526638

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)o1
InChIInChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-17(20)21-12-16(19)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+
InChIKeyFPSLVYLUNYVYDR-MDZDMXLPSA-N
MW299.33 g/mol
LogP2.46
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 2526638) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID2526638
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)o1
InChIInChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-17(20)21-12-16(19)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+
InChIKeyFPSLVYLUNYVYDR-MDZDMXLPSA-N
XLogP2.46
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 2526638) is [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)o1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is FPSLVYLUNYVYDR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-17(20)21-12-16(19)18-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 299.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2526638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).