3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C12H15FN2O4 — CID 119259269

IUPAC3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1
InChIInChI=1S/C12H15FN2O4/c1-7(2)8-5-9(19-14-8)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyNEAGDCJOWUQNMR-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.44
Rot. Bonds3

About 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119259269) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119259269
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1
InChIInChI=1S/C12H15FN2O4/c1-7(2)8-5-9(19-14-8)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyNEAGDCJOWUQNMR-UHFFFAOYSA-N
XLogP1.44
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119259269) is 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(C(=O)N2CCC(F)(C(=O)O)C2)on1.
What is the InChIKey of 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NEAGDCJOWUQNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(2)8-5-9(19-14-8)10(16)15-4-3-12(13,6-15)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 270.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).