(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C15H14F3NO3 — CID 78841437

IUPAC(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C1CCC(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)11-3-1-2-10(8-11)4-7-14(21)22-9-12-5-6-13(20)19-12/h1-4,7-8,12H,5-6,9H2,(H,19,20)/b7-4+
InChIKeyHCIHMLMBPKHZRS-QPJJXVBHSA-N
MW313.27 g/mol
LogP2.54
Rot. Bonds4

About (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 78841437) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID78841437
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C1CCC(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)11-3-1-2-10(8-11)4-7-14(21)22-9-12-5-6-13(20)19-12/h1-4,7-8,12H,5-6,9H2,(H,19,20)/b7-4+
InChIKeyHCIHMLMBPKHZRS-QPJJXVBHSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353022
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43023425
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571455
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 78841437) is (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C1CCC(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HCIHMLMBPKHZRS-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)11-3-1-2-10(8-11)4-7-14(21)22-9-12-5-6-13(20)19-12/h1-4,7-8,12H,5-6,9H2,(H,19,20)/b7-4+.
What are the key properties of (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 313.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 78841437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).