[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate

C17H21F2N3O3 — CID 148507945

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)(C)C
InChIInChI=1S/C17H21F2N3O3/c1-9(20)13(15(21)22-17(2,3)4)16(24)25-8-12(23)14-10(18)6-5-7-11(14)19/h5-7H,8,20H2,1-4H3,(H2,21,22)
InChIKeyQOYOLGKICPHOFB-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.08
Rot. Bonds5

About [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate (PubChem CID 148507945) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
PubChem CID148507945
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
SMILESCC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)(C)C
InChIInChI=1S/C17H21F2N3O3/c1-9(20)13(15(21)22-17(2,3)4)16(24)25-8-12(23)14-10(18)6-5-7-11(14)19/h5-7H,8,20H2,1-4H3,(H2,21,22)
InChIKeyQOYOLGKICPHOFB-UHFFFAOYSA-N
XLogP2.08
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.08
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] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
CID 154613392
[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] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
CID 161485138
[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
CID 154613403
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
1-(2,6-difluorophenyl)-2-[methoxy(methyl)phosphoryl]oxyethanone
CID 57052661
(NZ)-N-[1-(2,6-difluorophenyl)ethylidene]hydroxylamine
CID 71464288
3-amino-1-(2,6-difluorophenyl)butan-1-one
CID 81462317
1-(2,6-difluorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43222244

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate (CID 148507945) is [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate is CC(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/C(C)(C)C.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate?
The InChIKey is QOYOLGKICPHOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c1-9(20)13(15(21)22-17(2,3)4)16(24)25-8-12(23)14-10(18)6-5-7-11(14)19/h5-7H,8,20H2,1-4H3,(H2,21,22).
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 2.08, 5 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'-tert-butylcarbamimidoyl)but-2-enoate is sourced from PubChem (CID 148507945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).