ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate

C13H14FNO3 — CID 6269553

IUPACethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3,(H,15,16)/b8-5+
InChIKeyGZHYSZCEQNLXHE-VMPITWQZSA-N
MW251.26 g/mol
LogP1.52
Rot. Bonds5

About ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate

ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate (PubChem CID 6269553) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
PubChem CID6269553
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3,(H,15,16)/b8-5+
InChIKeyGZHYSZCEQNLXHE-VMPITWQZSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.52
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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Related Compounds

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387528
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate (CID 6269553) is ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is GZHYSZCEQNLXHE-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-8H,2,9H2,1H3,(H,15,16)/b8-5+.
What are the key properties of ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate?
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 251.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 6269553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).