ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate

C8H14FNO3 — CID 98506015

IUPACethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
SMILES[H]/N=C(\OCC)[C@@](C)(F)C(=O)OCC
InChIInChI=1S/C8H14FNO3/c1-4-12-6(10)8(3,9)7(11)13-5-2/h10H,4-5H2,1-3H3/b10-6-/t8-/m1/s1
InChIKeyAMAQFWKTSQEKQA-NDVARNPJSA-N
MW191.20 g/mol
LogP1.29
Rot. Bonds4

About ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate

ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate (PubChem CID 98506015) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
PubChem CID98506015
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Nameethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
SMILES[H]/N=C(\OCC)[C@@](C)(F)C(=O)OCC
InChIInChI=1S/C8H14FNO3/c1-4-12-6(10)8(3,9)7(11)13-5-2/h10H,4-5H2,1-3H3/b10-6-/t8-/m1/s1
InChIKeyAMAQFWKTSQEKQA-NDVARNPJSA-N
XLogP1.29
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 51.29
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 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate hydrochloride
CID 13451610
(1,3-Diethoxy-3-oxopropylidene)azanium chloride
CID 11171566
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
1-Fluoroethyl 3-ethoxy-3-iminopropanoate
CID 20266935
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-ethoxy-2-fluoro-3-imino-2-methylpropanoate
CID 255856
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluorobutanoate
CID 255857
ethyl 2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylbutanoate
CID 255859
Ethyl 3-ethoxy-2,2-difluoro-3-iminopropanoate
CID 256719
ethyl (2S)-2-(C-ethoxycarbonimidoyl)-2-fluoro-3-methylbutanoate
CID 92238645

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate (CID 98506015) is ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate is [H]/N=C(\OCC)[C@@](C)(F)C(=O)OCC.
What is the InChIKey of ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate?
The InChIKey is AMAQFWKTSQEKQA-NDVARNPJSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-4-12-6(10)8(3,9)7(11)13-5-2/h10H,4-5H2,1-3H3/b10-6-/t8-/m1/s1.
What are the key properties of ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate?
ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate has a molecular weight of 191.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-ethoxy-2-fluoro-3-imino-2-methylpropanoate is sourced from PubChem (CID 98506015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).