ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate

C11H20FNO3 — CID 98506018

IUPACethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
SMILES[H]/N=C(\OCC)[C@@](F)(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20FNO3/c1-5-15-9(13)11(12,7-8(3)4)10(14)16-6-2/h8,13H,5-7H2,1-4H3/b13-9-/t11-/m0/s1
InChIKeyHCUZPQKRPZPYPJ-KWJWQAOWSA-N
MW233.28 g/mol
LogP2.32
Rot. Bonds6

About ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate

ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate (PubChem CID 98506018) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
PubChem CID98506018
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nameethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
SMILES[H]/N=C(\OCC)[C@@](F)(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20FNO3/c1-5-15-9(13)11(12,7-8(3)4)10(14)16-6-2/h8,13H,5-7H2,1-4H3/b13-9-/t11-/m0/s1
InChIKeyHCUZPQKRPZPYPJ-KWJWQAOWSA-N
XLogP2.32
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
CID 255857
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate
CID 255858
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylbutanoate
CID 255859
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluorohexanoate
CID 255860
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylpentanoate
CID 255861
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate
CID 255862
diethyl 2-(C-ethoxycarbonimidoyl)-2-fluoropentanedioate
CID 255863
ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylbutanoate
CID 92238645
ethyl (2R,3S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylpentanoate
CID 92238646
diethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanedioate
CID 92238647
ethyl (2R,3R)-2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylpentanoate
CID 92526746
ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluoropentanoate
CID 98051698

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate (CID 98506018) is ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate is [H]/N=C(\OCC)[C@@](F)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate?
The InChIKey is HCUZPQKRPZPYPJ-KWJWQAOWSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-5-15-9(13)11(12,7-8(3)4)10(14)16-6-2/h8,13H,5-7H2,1-4H3/b13-9-/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate?
ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate has a molecular weight of 233.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-4-methylpentanoate is sourced from PubChem (CID 98506018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).