ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate

C16H20FN3O4 — CID 10088423

IUPACethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F
InChIInChI=1S/C16H20FN3O4/c1-4-24-15(22)13(9(2)19-20-16(18)23)14(10(3)21)11-7-5-6-8-12(11)17/h5-8,13-14H,4H2,1-3H3,(H3,18,20,23)/b19-9+
InChIKeyCEHUCFQKHOLZLP-DJKKODMXSA-N
MW337.35 g/mol
LogP1.72
Rot. Bonds7

About ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate

ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate (PubChem CID 10088423) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
PubChem CID10088423
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Nameethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
SMILESCCOC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F
InChIInChI=1S/C16H20FN3O4/c1-4-24-15(22)13(9(2)19-20-16(18)23)14(10(3)21)11-7-5-6-8-12(11)17/h5-8,13-14H,4H2,1-3H3,(H3,18,20,23)/b19-9+
InChIKeyCEHUCFQKHOLZLP-DJKKODMXSA-N
XLogP1.72
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The IUPAC name of ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate (CID 10088423) is ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The canonical SMILES for ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate is CCOC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F.
What is the InChIKey of ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The InChIKey is CEHUCFQKHOLZLP-DJKKODMXSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-4-24-15(22)13(9(2)19-20-16(18)23)14(10(3)21)11-7-5-6-8-12(11)17/h5-8,13-14H,4H2,1-3H3,(H3,18,20,23)/b19-9+.
What are the key properties of ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate has a molecular weight of 337.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate is sourced from PubChem (CID 10088423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).