[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C17H18F3NO4 — CID 24982737

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCO1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,22)/b8-5+
InChIKeyXSQFCXAQTBBKGH-VMPITWQZSA-N
MW357.33 g/mol
LogP2.56
Rot. Bonds6

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

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 24982737) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID24982737
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCO1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,22)/b8-5+
InChIKeyXSQFCXAQTBBKGH-VMPITWQZSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 24982737) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XSQFCXAQTBBKGH-VMPITWQZSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)13-6-3-12(4-7-13)5-8-16(23)25-11-15(22)21-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,22)/b8-5+.
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 357.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 24982737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).