ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate

C13H16FNO3 — CID 123902824

IUPACethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)c1cccc(OC)c1F
InChIInChI=1S/C13H16FNO3/c1-4-18-13(16)11(8(2)15)9-6-5-7-10(17-3)12(9)14/h5-7,11,15H,4H2,1-3H3/b15-8+
InChIKeyKTKZPUUWFSHBDH-OVCLIPMQSA-N
MW253.27 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate

ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate (PubChem CID 123902824) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate
PubChem CID123902824
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)c1cccc(OC)c1F
InChIInChI=1S/C13H16FNO3/c1-4-18-13(16)11(8(2)15)9-6-5-7-10(17-3)12(9)14/h5-7,11,15H,4H2,1-3H3/b15-8+
InChIKeyKTKZPUUWFSHBDH-OVCLIPMQSA-N
XLogP2.52
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate
CID 167438101
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
methyl (2R)-2-amino-2-(2-fluoro-3-methoxyphenyl)acetate
CID 171225303
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
1-(2-fluoro-3-methoxyphenyl)pentane-1,2-diol
CID 103454923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate?
The IUPAC name of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate (CID 123902824) is ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate.
What is the SMILES notation for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate?
The canonical SMILES for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate is [H]/N=C(\C)C(C(=O)OCC)c1cccc(OC)c1F.
What is the InChIKey of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate?
The InChIKey is KTKZPUUWFSHBDH-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-18-13(16)11(8(2)15)9-6-5-7-10(17-3)12(9)14/h5-7,11,15H,4H2,1-3H3/b15-8+.
What are the key properties of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate?
ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate has a molecular weight of 253.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate is sourced from PubChem (CID 123902824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).