[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C14H14FNO3 — CID 2097084

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CC1
InChIInChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-8-14(18)19-9-13(17)16-12-6-7-12/h1-5,8,12H,6-7,9H2,(H,16,17)/b8-3+
InChIKeyQLRURUJULWMWJJ-FPYGCLRLSA-N
MW263.27 g/mol
LogP1.66
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2097084) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2097084
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CC1
InChIInChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-8-14(18)19-9-13(17)16-12-6-7-12/h1-5,8,12H,6-7,9H2,(H,16,17)/b8-3+
InChIKeyQLRURUJULWMWJJ-FPYGCLRLSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.66
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-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2097084) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is QLRURUJULWMWJJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-11-4-1-10(2-5-11)3-8-14(18)19-9-13(17)16-12-6-7-12/h1-5,8,12H,6-7,9H2,(H,16,17)/b8-3+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 263.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2097084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).