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

C15H18FN3O4 — CID 10448854

IUPACmethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
SMILESCOC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F
InChIInChI=1S/C15H18FN3O4/c1-8(18-19-15(17)22)12(14(21)23-3)13(9(2)20)10-6-4-5-7-11(10)16/h4-7,12-13H,1-3H3,(H3,17,19,22)/b18-8+
InChIKeyCEHFUSUYFXQASP-QGMBQPNBSA-N
MW323.32 g/mol
LogP1.33
Rot. Bonds6

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

methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate (PubChem CID 10448854) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
PubChem CID10448854
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Namemethyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate
SMILESCOC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F
InChIInChI=1S/C15H18FN3O4/c1-8(18-19-15(17)22)12(14(21)23-3)13(9(2)20)10-6-4-5-7-11(10)16/h4-7,12-13H,1-3H3,(H3,17,19,22)/b18-8+
InChIKeyCEHFUSUYFXQASP-QGMBQPNBSA-N
XLogP1.33
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.33
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 methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The IUPAC name of methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate (CID 10448854) is methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate.
What is the SMILES notation for methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The canonical SMILES for methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate is COC(=O)C(/C(C)=N/NC(N)=O)C(C(C)=O)c1ccccc1F.
What is the InChIKey of methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
The InChIKey is CEHFUSUYFXQASP-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H18FN3O4/c1-8(18-19-15(17)22)12(14(21)23-3)13(9(2)20)10-6-4-5-7-11(10)16/h4-7,12-13H,1-3H3,(H3,17,19,22)/b18-8+.
What are the key properties of methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate?
methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate has a molecular weight of 323.32 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-3-(2-fluorophenyl)-4-oxopentanoate is sourced from PubChem (CID 10448854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).