[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C15H15F3N2O4 — CID 8936389

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H15F3N2O4/c1-10-4-2-3-5-11(10)6-7-13(22)24-8-12(21)20-14(23)19-9-15(16,17)18/h2-7H,8-9H2,1H3,(H2,19,20,21,23)/b7-6+
InChIKeyOAAAMIZGSNDUSR-VOTSOKGWSA-N
MW344.29 g/mol
LogP1.94
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8936389) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8936389
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H15F3N2O4/c1-10-4-2-3-5-11(10)6-7-13(22)24-8-12(21)20-14(23)19-9-15(16,17)18/h2-7H,8-9H2,1H3,(H2,19,20,21,23)/b7-6+
InChIKeyOAAAMIZGSNDUSR-VOTSOKGWSA-N
XLogP1.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.94
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-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8953383
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850324
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849615
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849617
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952331
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849552
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786945
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8936389) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is OAAAMIZGSNDUSR-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-10-4-2-3-5-11(10)6-7-13(22)24-8-12(21)20-14(23)19-9-15(16,17)18/h2-7H,8-9H2,1H3,(H2,19,20,21,23)/b7-6+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 344.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8936389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).