2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid

C12H13F2NO3 — CID 103198820

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CC3CCC2C3)nc1C(F)F
InChIInChI=1S/C12H13F2NO3/c13-10(14)8-9(12(16)17)18-11(15-8)7-4-5-1-2-6(7)3-5/h5-7,10H,1-4H2,(H,16,17)
InChIKeyUOVPWDFJVIMZBZ-UHFFFAOYSA-N
MW257.24 g/mol
LogP3.21
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid

2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198820) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198820
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2CC3CCC2C3)nc1C(F)F
InChIInChI=1S/C12H13F2NO3/c13-10(14)8-9(12(16)17)18-11(15-8)7-4-5-1-2-6(7)3-5/h5-7,10H,1-4H2,(H,16,17)
InChIKeyUOVPWDFJVIMZBZ-UHFFFAOYSA-N
XLogP3.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 103198820) is 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(C2CC3CCC2C3)nc1C(F)F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is UOVPWDFJVIMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-10(14)8-9(12(16)17)18-11(15-8)7-4-5-1-2-6(7)3-5/h5-7,10H,1-4H2,(H,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).