2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid

C15H14F2N2O3 — CID 166434043

IUPAC2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESCC1C(c2ccc(F)c(F)c2)CCN1c1ncc(C(=O)O)o1
InChIInChI=1S/C15H14F2N2O3/c1-8-10(9-2-3-11(16)12(17)6-9)4-5-19(8)15-18-7-13(22-15)14(20)21/h2-3,6-8,10H,4-5H2,1H3,(H,20,21)
InChIKeyROZIGSYLQQAAKJ-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.03
Rot. Bonds3

About 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid

2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 166434043) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
PubChem CID166434043
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC Name2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid
SMILESCC1C(c2ccc(F)c(F)c2)CCN1c1ncc(C(=O)O)o1
InChIInChI=1S/C15H14F2N2O3/c1-8-10(9-2-3-11(16)12(17)6-9)4-5-19(8)15-18-7-13(22-15)14(20)21/h2-3,6-8,10H,4-5H2,1H3,(H,20,21)
InChIKeyROZIGSYLQQAAKJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 166434043) is 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid is CC1C(c2ccc(F)c(F)c2)CCN1c1ncc(C(=O)O)o1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
The InChIKey is ROZIGSYLQQAAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c1-8-10(9-2-3-11(16)12(17)6-9)4-5-19(8)15-18-7-13(22-15)14(20)21/h2-3,6-8,10H,4-5H2,1H3,(H,20,21).
What are the key properties of 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid?
2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-2-methylpyrrolidin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 166434043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).