[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C16H17F3N2O4 — CID 2486859

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O4/c1-10(2)20-15(24)21-13(22)9-25-14(23)8-5-11-3-6-12(7-4-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H2,20,21,22,24)/b8-5+
InChIKeyVZWMEGFJJLBNRL-VMPITWQZSA-N
MW358.32 g/mol
LogP2.50
Rot. Bonds5

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2486859) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2486859
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O4/c1-10(2)20-15(24)21-13(22)9-25-14(23)8-5-11-3-6-12(7-4-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H2,20,21,22,24)/b8-5+
InChIKeyVZWMEGFJJLBNRL-VMPITWQZSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690170
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 2486859) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)NC(=O)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is VZWMEGFJJLBNRL-VMPITWQZSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-10(2)20-15(24)21-13(22)9-25-14(23)8-5-11-3-6-12(7-4-11)16(17,18)19/h3-8,10H,9H2,1-2H3,(H2,20,21,22,24)/b8-5+.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 358.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2486859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).