[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C14H16FNO3 — CID 2425294

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3/c1-10(2)16-13(17)9-19-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+
InChIKeyWDHXETIAPITOAZ-VMPITWQZSA-N
MW265.28 g/mol
LogP1.91
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2425294) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2425294
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3/c1-10(2)16-13(17)9-19-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+
InChIKeyWDHXETIAPITOAZ-VMPITWQZSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.91
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 [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2425294) is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(C)NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is WDHXETIAPITOAZ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-10(2)16-13(17)9-19-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10H,9H2,1-2H3,(H,16,17)/b8-5+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 265.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2425294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).