[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate

C14H15F2N3O3 — CID 161485138

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
SMILESCC/N=C(\N)C(=CN)C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H15F2N3O3/c1-2-19-13(18)8(6-17)14(21)22-7-11(20)12-9(15)4-3-5-10(12)16/h3-6H,2,7,17H2,1H3,(H2,18,19)
InChIKeyDEROJFYWMCJNEA-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.91
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate (PubChem CID 161485138) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
PubChem CID161485138
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
SMILESCC/N=C(\N)C(=CN)C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H15F2N3O3/c1-2-19-13(18)8(6-17)14(21)22-7-11(20)12-9(15)4-3-5-10(12)16/h3-6H,2,7,17H2,1H3,(H2,18,19)
InChIKeyDEROJFYWMCJNEA-UHFFFAOYSA-N
XLogP0.91
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate
CID 153161569
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
CID 148507945
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
CID 154613484
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
CID 154613392
1-(2,6-difluorophenyl)-2-[methoxy(methyl)phosphoryl]oxyethanone
CID 57052661
2-(2-butoxyethoxy)-1-(2,6-difluorophenyl)ethanone
CID 43800204
1-(2,6-difluorophenyl)-2-pentan-2-yloxyethanone
CID 102982848
ethyl 2,6-difluorobenzoate
CID 519631
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CID 174974451
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127
1-(2-bromo-6-fluorophenyl)-2-ethoxyethanone
CID 114885507

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate (CID 161485138) is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate is CC/N=C(\N)C(=CN)C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate?
The InChIKey is DEROJFYWMCJNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c1-2-19-13(18)8(6-17)14(21)22-7-11(20)12-9(15)4-3-5-10(12)16/h3-6H,2,7,17H2,1H3,(H2,18,19).
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate has a molecular weight of 311.29 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate is sourced from PubChem (CID 161485138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).