[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C13H14FNO3 — CID 2407404

IUPAC[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCNC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-2-15-12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,15,16)/b7-6+
InChIKeyMDOSAGKVYDFCGA-VOTSOKGWSA-N
MW251.26 g/mol
LogP1.52
Rot. Bonds5

About [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2407404) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2407404
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCNC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-2-15-12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,15,16)/b7-6+
InChIKeyMDOSAGKVYDFCGA-VOTSOKGWSA-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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2097084
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2376847
[2-(methylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413375
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2415397
[2-(Benzylamino)-2-oxoethyl] 2-methylprop-2-enoate
CID 2447792
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2417155
[2-(methylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425220
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2407404) is [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CCNC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is MDOSAGKVYDFCGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-15-12(16)9-18-13(17)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H,15,16)/b7-6+.
What are the key properties of [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate 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 [2-(ethylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2407404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).