4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid

C12H12FNO4 — CID 115068187

IUPAC4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCC1(C(=O)O)CN(c2ccc(F)cc2)C(=O)CO1
InChIInChI=1S/C12H12FNO4/c1-12(11(16)17)7-14(10(15)6-18-12)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAYEIDFKIAHPRRC-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.03
Rot. Bonds2

About 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid

4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid (PubChem CID 115068187) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid
PubChem CID115068187
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCC1(C(=O)O)CN(c2ccc(F)cc2)C(=O)CO1
InChIInChI=1S/C12H12FNO4/c1-12(11(16)17)7-14(10(15)6-18-12)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyAYEIDFKIAHPRRC-UHFFFAOYSA-N
XLogP1.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid (CID 115068187) is 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid is CC1(C(=O)O)CN(c2ccc(F)cc2)C(=O)CO1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid?
The InChIKey is AYEIDFKIAHPRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-12(11(16)17)7-14(10(15)6-18-12)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid?
4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 115068187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).