[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate

C12H15NO4 — CID 2421408

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H15NO4/c1-2-7-13-11(14)9-17-12(15)6-5-10-4-3-8-16-10/h3-6,8H,2,7,9H2,1H3,(H,13,14)/b6-5+
InChIKeyHNOFFDRKPHPJSQ-AATRIKPKSA-N
MW237.25 g/mol
LogP1.36
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 2421408) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID2421408
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccco1
InChIInChI=1S/C12H15NO4/c1-2-7-13-11(14)9-17-12(15)6-5-10-4-3-8-16-10/h3-6,8H,2,7,9H2,1H3,(H,13,14)/b6-5+
InChIKeyHNOFFDRKPHPJSQ-AATRIKPKSA-N
XLogP1.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.36
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-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 2421408) is [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate is CCCNC(=O)COC(=O)/C=C/c1ccco1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is HNOFFDRKPHPJSQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-7-13-11(14)9-17-12(15)6-5-10-4-3-8-16-10/h3-6,8H,2,7,9H2,1H3,(H,13,14)/b6-5+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 237.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 2421408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).