ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate

C9H16FNO3 — CID 98506016

IUPACethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
SMILES[H]/N=C(\OCC)[C@](F)(CC)C(=O)OCC
InChIInChI=1S/C9H16FNO3/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h11H,4-6H2,1-3H3/b11-7-/t9-/m1/s1
InChIKeyJUTCJGATDAGRNG-MDXIRLPMSA-N
MW205.23 g/mol
LogP1.68
Rot. Bonds5

About ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate

ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate (PubChem CID 98506016) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
PubChem CID98506016
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Nameethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
SMILES[H]/N=C(\OCC)[C@](F)(CC)C(=O)OCC
InChIInChI=1S/C9H16FNO3/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h11H,4-6H2,1-3H3/b11-7-/t9-/m1/s1
InChIKeyJUTCJGATDAGRNG-MDXIRLPMSA-N
XLogP1.68
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate?
The IUPAC name of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate (CID 98506016) is ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate.
What is the SMILES notation for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate?
The canonical SMILES for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate is [H]/N=C(\OCC)[C@](F)(CC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate?
The InChIKey is JUTCJGATDAGRNG-MDXIRLPMSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h11H,4-6H2,1-3H3/b11-7-/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate?
ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate has a molecular weight of 205.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate is sourced from PubChem (CID 98506016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).