1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

C16H14F2N2O4 — CID 122108920

IUPAC1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H14F2N2O4/c1-16(15(22)23)6-3-7-20(16)14(21)11-8-24-13(19-11)12-9(17)4-2-5-10(12)18/h2,4-5,8H,3,6-7H2,1H3,(H,22,23)
InChIKeyXACLHFXEKPABLF-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid

1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 122108920) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID122108920
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIInChI=1S/C16H14F2N2O4/c1-16(15(22)23)6-3-7-20(16)14(21)11-8-24-13(19-11)12-9(17)4-2-5-10(12)18/h2,4-5,8H,3,6-7H2,1H3,(H,22,23)
InChIKeyXACLHFXEKPABLF-UHFFFAOYSA-N
XLogP2.70
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid (CID 122108920) is 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1coc(-c2c(F)cccc2F)n1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XACLHFXEKPABLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-16(15(22)23)6-3-7-20(16)14(21)11-8-24-13(19-11)12-9(17)4-2-5-10(12)18/h2,4-5,8H,3,6-7H2,1H3,(H,22,23).
What are the key properties of 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 336.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122108920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).