[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate

C14H15F2N3O3 — CID 142466709

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1cc(F)ccc1F)=C(\N)CC
InChIInChI=1S/C14H15F2N3O3/c1-2-10(17)12(13(18)19)14(21)22-6-11(20)8-5-7(15)3-4-9(8)16/h3-5H,2,6,17H2,1H3,(H3,18,19)/b12-10+
InChIKeyDPTKGRDKZGTKJB-ZRDIBKRKSA-N
MW311.29 g/mol
LogP1.25
Rot. Bonds6

About [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate

[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate (PubChem CID 142466709) has the molecular formula C14H15F2N3O3 and a molecular weight of 311.29 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
PubChem CID142466709
Molecular FormulaC14H15F2N3O3
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1cc(F)ccc1F)=C(\N)CC
InChIInChI=1S/C14H15F2N3O3/c1-2-10(17)12(13(18)19)14(21)22-6-11(20)8-5-7(15)3-4-9(8)16/h3-5H,2,6,17H2,1H3,(H3,18,19)/b12-10+
InChIKeyDPTKGRDKZGTKJB-ZRDIBKRKSA-N
XLogP1.25
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
CID 154613439
[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
CID 154613403
2-(3,5-difluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 62785048
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 8578754
2-but-2-enoxy-1-(2,5-difluorophenyl)ethanone
CID 76938295
propyl 2,5-difluorobenzoate
CID 43416946
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55304079
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
2-cyclobutyloxy-1-(2,5-difluorophenyl)ethanone
CID 62141584
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
2-(3-chloro-4-fluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 60624522

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate (CID 142466709) is [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate is [H]/N=C(N)/C(C(=O)OCC(=O)c1cc(F)ccc1F)=C(\N)CC.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The InChIKey is DPTKGRDKZGTKJB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H15F2N3O3/c1-2-10(17)12(13(18)19)14(21)22-6-11(20)8-5-7(15)3-4-9(8)16/h3-5H,2,6,17H2,1H3,(H3,18,19)/b12-10+.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate has a molecular weight of 311.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate is sourced from PubChem (CID 142466709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).