methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate

C19H20FNO3 — CID 130427818

IUPACmethyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N2C(=O)CCC2c2ccc(F)cc2)C(C)C1
InChIInChI=1S/C19H20FNO3/c1-12-11-14(19(23)24-2)5-8-16(12)21-17(9-10-18(21)22)13-3-6-15(20)7-4-13/h3-8,12,17H,9-11H2,1-2H3
InChIKeyRAQMJHJLIHEJLH-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.51
Rot. Bonds3

About methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate

methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 130427818) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID130427818
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N2C(=O)CCC2c2ccc(F)cc2)C(C)C1
InChIInChI=1S/C19H20FNO3/c1-12-11-14(19(23)24-2)5-8-16(12)21-17(9-10-18(21)22)13-3-6-15(20)7-4-13/h3-8,12,17H,9-11H2,1-2H3
InChIKeyRAQMJHJLIHEJLH-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate (CID 130427818) is methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(N2C(=O)CCC2c2ccc(F)cc2)C(C)C1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is RAQMJHJLIHEJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-12-11-14(19(23)24-2)5-8-16(12)21-17(9-10-18(21)22)13-3-6-15(20)7-4-13/h3-8,12,17H,9-11H2,1-2H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 329.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 130427818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).