[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C13H17NO4 — CID 2477385

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-3-8-14-12(15)9-17-13(16)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyNVEYPGKKFMUSHR-VOTSOKGWSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 2477385) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID2477385
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C13H17NO4/c1-3-8-14-12(15)9-17-13(16)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)/b7-6+
InChIKeyNVEYPGKKFMUSHR-VOTSOKGWSA-N
XLogP1.67
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
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-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 2477385) is [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is CCCNC(=O)COC(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is NVEYPGKKFMUSHR-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8-14-12(15)9-17-13(16)7-6-11-5-4-10(2)18-11/h4-7H,3,8-9H2,1-2H3,(H,14,15)/b7-6+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.67, 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-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2477385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).