(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

C14H14FNO4 — CID 115956957

IUPAC(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2c(F)cccc2/C=C/C(=O)O)C1=O
InChIInChI=1S/C14H14FNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyHHBKYTZHASMBJZ-AATRIKPKSA-N
MW279.27 g/mol
LogP1.53
Rot. Bonds4

About (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 115956957) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
PubChem CID115956957
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2c(F)cccc2/C=C/C(=O)O)C1=O
InChIInChI=1S/C14H14FNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyHHBKYTZHASMBJZ-AATRIKPKSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (CID 115956957) is (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is CN1CCC(Oc2c(F)cccc2/C=C/C(=O)O)C1=O.
What is the InChIKey of (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is HHBKYTZHASMBJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14FNO4/c1-16-8-7-11(14(16)19)20-13-9(5-6-12(17)18)3-2-4-10(13)15/h2-6,11H,7-8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 115956957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).