2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

C11H13F2N3O3 — CID 151532358

IUPAC2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CC(F)(F)C1)O2
InChIInChI=1S/C11H13F2N3O3/c12-11(13)5-15(6-11)2-1-7-4-16-9(19-7)3-8(14-16)10(17)18/h3,7H,1-2,4-6H2,(H,17,18)
InChIKeyPWTCYBMQMFINKD-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.68
Rot. Bonds4

About 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 151532358) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID151532358
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CC(F)(F)C1)O2
InChIInChI=1S/C11H13F2N3O3/c12-11(13)5-15(6-11)2-1-7-4-16-9(19-7)3-8(14-16)10(17)18/h3,7H,1-2,4-6H2,(H,17,18)
InChIKeyPWTCYBMQMFINKD-UHFFFAOYSA-N
XLogP0.68
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 151532358) is 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(CCN1CC(F)(F)C1)O2.
What is the InChIKey of 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is PWTCYBMQMFINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)5-15(6-11)2-1-7-4-16-9(19-7)3-8(14-16)10(17)18/h3,7H,1-2,4-6H2,(H,17,18).
What are the key properties of 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 151532358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).