[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C22H24FNO3 — CID 2415772

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C22H24FNO3/c1-22(2,3)24(15-18-8-5-4-6-9-18)20(25)16-27-21(26)13-12-17-10-7-11-19(23)14-17/h4-14H,15-16H2,1-3H3/b13-12+
InChIKeyUPCBBRHXXFFSFJ-OUKQBFOZSA-N
MW369.44 g/mol
LogP4.21
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2415772) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2415772
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C22H24FNO3/c1-22(2,3)24(15-18-8-5-4-6-9-18)20(25)16-27-21(26)13-12-17-10-7-11-19(23)14-17/h4-14H,15-16H2,1-3H3/b13-12+
InChIKeyUPCBBRHXXFFSFJ-OUKQBFOZSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
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-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2415772) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is UPCBBRHXXFFSFJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-22(2,3)24(15-18-8-5-4-6-9-18)20(25)16-27-21(26)13-12-17-10-7-11-19(23)14-17/h4-14H,15-16H2,1-3H3/b13-12+.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2415772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).