methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate

C15H18FNO4 — CID 146141914

IUPACmethyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)(OC)c1ccccc1F
InChIInChI=1S/C15H18FNO4/c1-15(21-3,11-7-4-5-8-12(11)16)14(19)17-10-6-9-13(18)20-2/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyAVOKUQMBRLJHCH-RMKNXTFCSA-N
MW295.31 g/mol
LogP1.53
Rot. Bonds6

About methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate

methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate (PubChem CID 146141914) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate
PubChem CID146141914
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namemethyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)(OC)c1ccccc1F
InChIInChI=1S/C15H18FNO4/c1-15(21-3,11-7-4-5-8-12(11)16)14(19)17-10-6-9-13(18)20-2/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+
InChIKeyAVOKUQMBRLJHCH-RMKNXTFCSA-N
XLogP1.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-fluorobenzoate
CID 2355406
Methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
CID 4605583
Methyl 2-fluoro-6-[3-fluoro-4-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzoate
CID 44455229
N-(2-ethylhexyl)-1-oxo-1H-isochromene-3-carboxamide
CID 5058973
[2-(Cyclopentylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2099367
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] benzoate
CID 2365769
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2433139
[2-(Cyclooctylamino)-2-oxoethyl] 3-methylbenzoate
CID 2563156

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate (CID 146141914) is methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)(OC)c1ccccc1F.
What is the InChIKey of methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate?
The InChIKey is AVOKUQMBRLJHCH-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(21-3,11-7-4-5-8-12(11)16)14(19)17-10-6-9-13(18)20-2/h4-9H,10H2,1-3H3,(H,17,19)/b9-6+.
What are the key properties of methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate?
methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate has a molecular weight of 295.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(2-fluorophenyl)-2-methoxypropanoyl]amino]but-2-enoate is sourced from PubChem (CID 146141914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).