[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate

C14H13F3N2O4 — CID 2464638

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-7-18-13(22)19-11(20)8-23-12(21)9-5-3-4-6-10(9)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,20,22)
InChIKeyVDOUJIQJFHGPEP-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.87
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate (PubChem CID 2464638) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate
PubChem CID2464638
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-7-18-13(22)19-11(20)8-23-12(21)9-5-3-4-6-10(9)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,20,22)
InChIKeyVDOUJIQJFHGPEP-UHFFFAOYSA-N
XLogP1.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate (CID 2464638) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate is C=CCNC(=O)NC(=O)COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is VDOUJIQJFHGPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-7-18-13(22)19-11(20)8-23-12(21)9-5-3-4-6-10(9)14(15,16)17/h2-6H,1,7-8H2,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 330.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2464638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).