[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C14H13BrFNO3 — CID 6213178

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC1CC1
InChIInChI=1S/C14H13BrFNO3/c15-10-2-5-12(16)9(7-10)1-6-14(19)20-8-13(18)17-11-3-4-11/h1-2,5-7,11H,3-4,8H2,(H,17,18)/b6-1+
InChIKeyOFWYXNOTESGSSU-LZCJLJQNSA-N
MW342.16 g/mol
LogP2.42
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 6213178) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID6213178
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC1CC1
InChIInChI=1S/C14H13BrFNO3/c15-10-2-5-12(16)9(7-10)1-6-14(19)20-8-13(18)17-11-3-4-11/h1-2,5-7,11H,3-4,8H2,(H,17,18)/b6-1+
InChIKeyOFWYXNOTESGSSU-LZCJLJQNSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.42
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-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 6213178) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cc(Br)ccc1F)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is OFWYXNOTESGSSU-LZCJLJQNSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c15-10-2-5-12(16)9(7-10)1-6-14(19)20-8-13(18)17-11-3-4-11/h1-2,5-7,11H,3-4,8H2,(H,17,18)/b6-1+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 342.16 g/mol, XLogP of 2.42, 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-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6213178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).