3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid

C15H14FNO4 — CID 77069515

IUPAC3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC(=O)N(c2ccc(C=CC(=O)O)c(F)c2)C1=O
InChIInChI=1S/C15H14FNO4/c1-15(2)8-12(18)17(14(15)21)10-5-3-9(11(16)7-10)4-6-13(19)20/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLHDVIZBFYCEMRX-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.21
Rot. Bonds3

About 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid

3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 77069515) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID77069515
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)CC(=O)N(c2ccc(C=CC(=O)O)c(F)c2)C1=O
InChIInChI=1S/C15H14FNO4/c1-15(2)8-12(18)17(14(15)21)10-5-3-9(11(16)7-10)4-6-13(19)20/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyLHDVIZBFYCEMRX-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid (CID 77069515) is 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid is CC1(C)CC(=O)N(c2ccc(C=CC(=O)O)c(F)c2)C1=O.
What is the InChIKey of 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is LHDVIZBFYCEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-15(2)8-12(18)17(14(15)21)10-5-3-9(11(16)7-10)4-6-13(19)20/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid?
3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77069515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).